RMG Output

Species (512)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 H(25) H(25) [H] 1.01
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(26) O2(26) [O][O] 32.00
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(27) O(27) [O] 16.00
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 OH(28) OH(28) [OH] 17.01
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar(29) Ar(29) [Ar] 39.88
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He(30) He(30) [He] 4.00
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 54.68 8.38 9.36 11.30 12.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 HO2(31) HO2(31) [O]O 33.01
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2O2(32) H2O2(32) OO 34.01
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.44 1.61 3.37 4.75 5.61 5.80
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00C) from
Pt111
 CX(33) CX(33) C~[Pt] 12.01
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.64 2.39 5.11 7.53 9.73 10.61
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
 CHX(34) CHX(34) C#[Pt] 13.02
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.96 13.80 8.86 12.31 17.33 19.88
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
 CH3X(35) CH3X(35) C[Pt] 15.03
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.96 4.74 6.82 10.01 13.57 15.32
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2X(36) CH2X(36) C=[Pt] 14.03
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 52.21 8.27 9.18 11.36 12.46
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCO(37) HCO(37) [CH]=O 29.02
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 CH2O2(38) CH2O2(38) [O]C[O] 46.03
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(39) CHO2(39) [O]C=O 45.02
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOCO(40) HOCO(40) O=[C]O 45.02
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 CH2(S)(41) CH2(S)(41) [CH2] 14.03
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.15 46.48 9.32 10.82 14.03 16.19
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3(42) CH3(42) [CH3] 15.03
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.86 54.47 9.91 13.18 19.00 21.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3O(43) CH3O(43) C[O] 31.03
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.84 58.18 11.47 14.24 18.67 20.93
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2OH(44) CH2OH(44) [CH2]O 31.03
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 73.43 17.83 24.58 33.44 37.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)
 C2H4O2(45) C2H4O2(45) [CH2]OC[O] 60.05
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.97 76.85 20.66 25.96 32.08 35.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOCH3)
 C2H4O2(46) C2H4O2(46) [CH2]O[CH]O 60.05
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.26 70.12 17.12 22.82 30.65 33.22
Thermo library: DFT_QCI_thermo
 C2H3O2(47) C2H3O2(47) [CH2]OC=O 59.04
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.62 70.50 15.21 20.16 28.37 31.69
Thermo library: DFT_QCI_thermo
 CH3OCO(48) CH3OCO(48) CO[C]=O 59.04
50.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
Thermo library: DFT_QCI_thermo
 HOCH2O(50) HOCH2O(50) [O]CO 47.03
51.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.03 29.54 12.97 18.28 25.32 28.79
Gas phase thermo for [CH2]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(51) CH3O2X(51) OOC[Pt] 47.03
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.18 34.21 16.09 20.00 26.26 28.76
Gas phase thermo for O[CH]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(52) CH3O2X(52) OC(O)[Pt] 47.03
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.67 14.11 10.17 14.03 18.73 20.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2OX(57) CH2OX(57) OC=[Pt] 30.03
58.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.44 23.08 16.44 24.76 36.52 41.21
Gas phase thermo for methyl_formate from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(58) SX(58) COC([Pt])O[Pt] 60.05
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.71 29.02 17.97 24.99 34.04 37.09
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(59) SX(59) O=COC[Pt] 59.04
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.76 37.77 14.80 21.51 31.44 35.46
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(60) SX(60) COC(=O)[Pt] 59.04
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.48 25.94 17.06 22.81 30.41 33.82
Gas phase thermo for [CH]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 C2H4OX(61) C2H4OX(61) COC=[Pt] 44.05
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.69 40.17 16.78 23.70 34.97 39.28
Gas phase thermo for methyl_formate from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(62) SX(62) COC=O.[Pt] 60.05
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.74 14.33 12.29 16.82 20.47 21.87
Gas phase thermo for HOCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 HOCOXX(65) HOCOXX(65) OC(=[Pt])O[Pt] 45.02
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.03 66.94 16.50 18.62 23.18 24.97
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO)
 CH3O2(67) CH3O2(67) O[CH]O 47.03
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.81 73.60 20.95 27.45 35.59 39.91
Thermo library: DFT_QCI_thermo
 C2H5O2(68) C2H5O2(68) CO[CH]O 61.06
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.16 74.16 17.39 24.59 35.59 40.71
Thermo library: DFT_QCI_thermo
 C2H5O2(69) C2H5O2(69) COC[O] 61.06
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
 C2H2O2(70) C2H2O2(70) O=CC=O 58.04
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.33 77.23 16.66 21.77 28.88 31.07
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH)
 C2H2O3(71) C2H2O3(71) O=COC=O 74.04
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 C2H2O3(72) C2H2O3(72) O=CC(=O)O 74.04
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(73) C2H2O3(73) [C-]=[O+]OC=O 74.04
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(74) C2H2O3(74) O=CO[C-]=[OH+] 74.04
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.75 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
 C2H4O2(75) C2H4O2(75) O=CCO 60.05
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.27 82.88 21.49 30.67 43.70 48.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 C3H4O3(76) C3H4O3(76) O=CCOC=O 88.06
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.62 82.11 22.22 30.56 43.45 48.29
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 C3H4O3(77) C3H4O3(77) COC(=O)C=O 88.06
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.59 62.99 12.95 17.90 26.57 30.83
Thermo library: DFT_QCI_thermo
 CH3CHO(78) CH3CHO(78) CC=O 44.05
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(79) C2O4(79) [O]C(=O)C([O])=O 88.02
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(80) C2O4(80) [O]C(=O)O[C]=O 88.02
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(81) C2O4(81) O=[C]OO[C]=O 88.02
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.03 65.46 15.74 27.06 35.97 37.46
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + ring(Cyclobutane)
 C2O4(82) C2O4(82) O=C1OOC1=O 88.02
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.93 78.00 16.73 21.91 30.72 34.34
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ)
 C2H2O3(83) C2H2O3(83) [O]CC([O])=O 74.04
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.77 75.17 18.46 24.55 30.93 33.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOC(O))
 C2H2O3(84) C2H2O3(84) [CH2]OC([O])=O 74.04
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 73.96 17.92 24.55 32.63 35.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC)
 C2H2O3(85) C2H2O3(85) [O]CO[C]=O 74.04
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.87 73.65 20.04 27.78 35.27 37.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) + radical((O)CJOC)
 C2H2O3(86) C2H2O3(86) [CH2]OO[C]=O 74.04
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.21 65.39 14.38 24.86 35.37 38.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + ring(Cyclobutane)
 C2H2O3(87) C2H2O3(87) O=C1COO1 74.04
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.68 89.72 20.23 25.71 35.02 38.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 C2H2O4(88) C2H2O4(88) [O]C(=O)C([O])O 90.03
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.22 84.19 22.80 29.30 35.49 37.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(OCJO)
 C2H2O4(89) C2H2O4(89) [O]C(=O)O[CH]O 90.03
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.00 88.95 20.28 24.15 34.87 37.51
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC)
 C2H2O4(90) C2H2O4(90) [O]C(O)O[C]=O 90.03
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.22 84.11 25.70 33.65 40.00 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC)
 C2H2O4(91) C2H2O4(91) O=[C]OO[CH]O 90.03
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.96 75.73 17.78 28.75 39.65 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + ring(Cyclobutane)
 C2H2O4(92) C2H2O4(92) O=C1OOC1O 90.03
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C2H2O4(93) C2H2O4(93) O=COOC=O 90.03
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH)
 C2H2O4(94) C2H2O4(94) O=COC(=O)O 90.03
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.66 74.80 20.07 30.00 38.88 42.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH)
 C2H4O3(95) C2H4O3(95) O=COCO 76.05
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.76 77.84 20.39 27.90 37.99 42.20
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 C2H4O3(96) C2H4O3(96) O=C(O)CO 76.05
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.23 84.04 24.39 37.41 50.66 55.32
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C3H4O4(97) C3H4O4(97) O=COCOC=O 104.06
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.32 88.46 24.72 35.31 49.86 54.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdOsH)
 C3H4O4(98) C3H4O4(98) O=COCC(=O)O 104.06
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.01 97.19 24.67 33.42 47.49 52.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(CCOJ)
 C3H4O4(99) C3H4O4(99) COC([O])C([O])=O 104.06
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.56 91.66 27.67 36.88 47.90 52.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(OCJO)
 S(100) S(100) CO[CH]OC([O])=O 104.06
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.34 96.42 25.20 31.63 47.37 52.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC)
 S(101) S(101) COC([O])O[C]=O 104.06
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.55 91.58 30.55 41.23 52.42 56.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
+ radical(OCJO) + radical((O)CJOC)
 S(102) S(102) CO[CH]OO[C]=O 104.06
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.30 83.21 22.71 36.21 52.22 57.43
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-
OdCsOs) + ring(Cyclobutane)
 S(103) S(103) COC1OOC1=O 104.06
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.04 31.49 14.47 19.72 24.61 26.32
Gas phase thermo for [O]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 CHO3X(104) CHO3X(104) O=C(O)O[Pt] 61.02
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.08 33.49 17.48 21.76 25.32 27.13
Gas phase thermo for O=[C]OO from Thermo library: DFT_QCI_thermo +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CHO3X(105) CHO3X(105) O=C([Pt])OO 61.02
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.79 41.50 18.45 23.69 29.60 30.86
Gas phase thermo for [O]C(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(106) SX(106) O=CC(=O)O[Pt] 73.03
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.35 44.85 16.79 22.32 28.72 30.77
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(107) SX(107) O=COC(=O)[Pt] 73.03
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-161.26 50.49 20.35 26.52 32.47 34.08
Gas phase thermo for [O]C(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(108) SX(108) O=COC(=O)O[Pt] 89.03
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.70 43.75 19.77 31.92 41.68 44.26
Gas phase thermo for O=[C]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(109) SX(109) O=COOC(=O)[Pt] 89.03
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-161.12 47.28 22.36 28.89 35.63 36.78
Gas phase thermo for [O]C(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(110) SX(110) O=C(O)C(=O)O[Pt] 89.03
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.47 50.57 21.42 28.76 34.61 36.06
Gas phase thermo for O=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(111) SX(111) O=C(O)OC(=O)[Pt] 89.03
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.23 40.66 18.65 26.31 36.28 40.32
Gas phase thermo for COC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(112) SX(112) COC(=O)O[Pt] 75.04
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.51 41.74 19.94 29.96 41.04 45.07
Gas phase thermo for COO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(113) SX(113) COOC(=O)[Pt] 75.04
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-179.60 46.69 23.78 34.76 42.49 45.93
Gas phase thermo for [O]C(=O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(114) SX(114) O=C(O[Pt])OCO 91.04
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.87 47.77 25.08 38.41 47.27 50.68
Gas phase thermo for O=[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(115) SX(115) O=C([Pt])OOCO 91.04
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.26 68.23 15.56 22.40 32.90 37.41
Thermo library: DFT_QCI_thermo
 S(116) S(116) CC(=O)O 60.05
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.14 78.34 17.07 21.09 31.72 36.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)
 S(117) S(117) [O]CC[O] 60.05
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.33 70.60 18.83 25.17 33.58 37.56
Thermo library: DFT_QCI_thermo + radical(CsJOOC) + radical(CsJOOC)
 S(118) S(118) [CH2]OO[CH2] 60.05
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.37 61.56 16.10 22.22 33.04 37.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(119) S(119) C1COO1 60.05
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.14 89.98 20.85 25.76 36.35 40.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ)
 S(120) S(120) [O]CC([O])O 76.05
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.18 81.48 23.27 30.56 38.52 41.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(OCOJ) +
radical(OCJO)
 S(121) S(121) [O]CO[CH]O 76.05
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.01 88.42 20.19 24.17 35.71 39.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3)
 S(122) S(122) [CH2]OC([O])O 76.05
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.07 82.30 24.91 31.86 39.62 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOOC)
 S(123) S(123) [CH2]OO[CH]O 76.05
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.66 71.82 19.86 26.91 37.64 42.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(124) S(124) OC1COO1 76.05
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(125) S(125) COOC=O 76.05
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.48 97.45 25.76 33.25 48.85 55.15
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CCOJ)
 S(126) S(126) COC([O])C[O] 90.08
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.52 88.96 28.13 38.14 50.92 56.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO)
 S(127) S(127) CO[CH]OC[O] 90.08
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.34 95.89 25.10 31.65 48.21 53.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3)
 S(128) S(128) [CH2]OC([O])OC 90.08
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.74 89.78 29.83 39.36 52.11 57.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC)
 S(129) S(129) [CH2]OO[CH]OC 90.08
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 79.29 24.67 34.48 50.09 56.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(12dioxetane)
 S(130) S(130) COC1COO1 90.08
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.21 29.48 17.88 24.40 32.66 36.17
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(131) SX(131) O=CCO[Pt] 59.04
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.42 41.10 18.50 27.53 38.50 42.22
Gas phase thermo for [O]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(132) SX(132) O=COCO[Pt] 75.04
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.40 41.95 19.10 29.94 41.61 45.51
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(133) SX(133) O=COOC[Pt] 75.04
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.63 37.86 20.94 27.90 37.48 41.57
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(134) SX(134) O=C(O)CO[Pt] 75.04
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.27 34.02 21.37 30.56 39.31 42.04
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
 SX(135) SX(135) O=C(O)OC[Pt] 75.04
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.03 40.27 18.51 26.77 38.23 43.60
Gas phase thermo for CH3OCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(136) SX(136) COCO[Pt] 61.06
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.05 38.68 18.72 27.36 39.32 44.94
Gas phase thermo for [CH2]OOC from Thermo library: DFT_QCI_thermo +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(137) SX(137) COOC[Pt] 61.06
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.56 43.99 24.24 36.04 45.47 49.92
Gas phase thermo for [O]COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(138) SX(138) OCOCO[Pt] 77.06
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.58 45.96 24.40 36.42 47.18 51.93
Gas phase thermo for [CH2]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(139) SX(139) OCOOC[Pt] 77.06
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.43 98.86 24.63 30.43 40.98 44.79
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
radical(CCOJ) + radical(CCOJ)
 S(140) S(140) [O]C(O)C([O])O 92.05
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.76 96.47 25.62 30.17 40.75 43.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO)
 S(141) S(141) [O]C(O)O[CH]O 92.05
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.02 92.75 30.50 37.84 44.17 46.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO)
 S(142) S(142) O[CH]OO[CH]O 92.05
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 79.32 23.60 31.64 42.19 46.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
ring(12dioxetane)
 S(143) S(143) OC1OOC1O 92.05
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.86 81.52 24.92 37.86 47.38 50.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(144) S(144) O=COOCO 92.05
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.25 88.41 22.15 29.72 41.22 45.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH)
 S(145) S(145) O=COC(O)O 92.05
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 107.72 29.54 37.92 53.48 59.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(146) S(146) COC([O])C([O])O 106.08
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(147) S(147) CO[CH]OC([O])O 106.08
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(148) S(148) COC([O])O[CH]O 106.08
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.35 100.23 35.41 45.32 56.67 61.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(149) S(149) CO[CH]OO[CH]O 106.08
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.28 88.18 28.51 39.21 54.58 60.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + ring(12dioxetane)
 S(150) S(150) COC1OOC1O 106.08
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.19 89.00 29.85 45.32 59.93 65.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(151) S(151) COCOOC=O 106.08
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.58 97.26 26.97 37.31 53.64 59.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(152) S(152) COC(O)OC=O 106.08
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.44 44.09 16.55 19.69 29.02 32.01
Gas phase thermo for [O]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(153) SX(153) OC(O)O[Pt] 63.03
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.95 43.65 19.54 24.04 31.74 34.66
Gas phase thermo for O[CH]OO from Thermo library: DFT_QCI_thermo +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(154) SX(154) OOC(O)[Pt] 63.03
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.25 50.71 20.13 26.58 35.01 38.63
Gas phase thermo for [O]C(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(155) SX(155) O=CC(O)O[Pt] 75.04
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.30 45.68 19.82 28.08 37.62 41.39
Gas phase thermo for O=CO[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(156) SX(156) O=COC(O)[Pt] 75.04
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.00 56.08 20.47 27.53 40.44 44.66
Gas phase thermo for [O]C(O)OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(157) SX(157) O=COC(O)O[Pt] 91.04
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.50 52.40 24.67 35.94 46.12 49.45
Gas phase thermo for O=COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(158) SX(158) O=COOC(O)[Pt] 91.04
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-180.30 56.30 23.34 31.25 41.12 44.98
Gas phase thermo for [O]C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(159) SX(159) O=C(O)C(O)O[Pt] 91.04
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.42 51.40 24.45 34.51 43.53 46.67
Gas phase thermo for O=C(O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(160) SX(160) O=C(O)OC(O)[Pt] 91.04
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.77 52.94 21.46 27.18 41.52 46.54
Gas phase thermo for COC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(161) SX(161) COC(O)O[Pt] 77.06
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.31 50.39 24.86 33.94 45.60 50.22
Gas phase thermo for COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(162) SX(162) COOC(O)[Pt] 77.06
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-176.14 58.97 26.56 35.74 47.73 52.17
Gas phase thermo for [O]C(O)OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(163) SX(163) OCOC(O)O[Pt] 93.06
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.67 56.42 29.97 42.43 51.70 55.87
Gas phase thermo for O[CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(164) SX(164) OCOOC(O)[Pt] 93.06
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.10 113.81 33.38 45.81 65.94 73.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(165) S(165) COC([O])C([O])OC 120.10
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.43 111.42 33.97 45.77 65.52 72.61
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(166) S(166) CO[CH]OC([O])OC 120.10
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.69 107.70 40.33 52.80 69.17 75.90
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(167) S(167) CO[CH]OO[CH]OC 120.10
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.61 94.28 33.53 46.61 67.09 75.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(12dioxetane)
 S(168) S(168) COC1OOC1OC 120.10
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.96 40.87 20.53 28.84 38.63 43.70
Gas phase thermo for CH3OCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(169) SX(169) COC(O)[Pt] 61.06
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.29 48.95 24.97 33.92 45.42 50.09
Gas phase thermo for CO[CH]OO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(170) SX(170) COC([Pt])OO 77.06
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.58 58.18 24.98 34.17 47.41 53.19
Gas phase thermo for COC([O])C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(171) SX(171) COC(C=O)O[Pt] 89.07
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.64 53.15 24.76 35.53 50.27 55.87
Gas phase thermo for CO[CH]OC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(172) SX(172) COC([Pt])OC=O 89.07
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.34 63.56 25.28 35.10 52.88 59.21
Gas phase thermo for COC([O])OC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(173) SX(173) COC(O[Pt])OC=O 105.07
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.83 59.88 29.60 43.40 58.70 63.94
Gas phase thermo for CO[CH]OOC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(174) SX(174) COC([Pt])OOC=O 105.07
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.63 63.77 28.19 38.83 53.52 59.54
Gas phase thermo for COC([O])C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(175) SX(175) COC(O[Pt])C(=O)O 105.07
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.76 58.88 29.38 41.96 56.13 61.16
Gas phase thermo for CO[CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(176) SX(176) COC([Pt])OC(=O)O 105.07
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.11 59.04 26.38 34.66 54.02 61.06
Gas phase thermo for COC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(177) SX(177) COC(OC)O[Pt] 91.09
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.64 57.86 29.69 41.52 58.02 64.75
Gas phase thermo for CO[CH]OOC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(178) SX(178) COOC([Pt])OC 91.09
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.47 66.44 31.51 43.23 60.20 66.75
Gas phase thermo for COC([O])OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(179) SX(179) COC(O[Pt])OCO 107.09
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.01 63.89 34.89 49.89 64.24 70.37
Gas phase thermo for CO[CH]OOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(180) SX(180) COC([Pt])OOCO 107.09
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.93 10.05 10.11 12.73 15.20 16.13
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
 CHOX(181) CHOX(181) OC#[Pt] 29.02
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.97 18.90 14.99 21.06 23.65 24.37
Gas phase thermo for O[C]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(182) SX(182) OC(O)=[Pt] 46.03
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.54 63.33 16.35 21.99 27.79 30.20
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(183) CH4O2(183) OCO 48.04
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 56.41 18.31 23.92 29.67 32.23
Gas phase thermo for methanediol from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(184) SX(184) OCO.[Pt] 48.04
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.24 8.61 8.94 10.66 11.63 11.71
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00O) from
Pt111
 O2X2(185) O2X2(185) [Pt]OO[Pt] 32.00
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.60 28.54 8.26 9.42 10.80 11.35
Gas phase thermo for O2(S) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW) Binding
energy corrected by LSR () from Pt111
 O2X(186) O2X(186) O=O.[Pt] 32.00
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.43 18.43 12.37 14.17 15.80 16.31
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111
 HO2X(187) HO2X(187) OO[Pt] 33.01
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.80 29.84 18.41 22.85 26.71 27.84
Gas phase thermo for formylperoxy from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 CHO3X(188) CHO3X(188) O=COO[Pt] 61.02
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.29 28.14 16.46 20.88 27.16 30.36
Gas phase thermo for CH3OO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 SX(189) SX(189) COO[Pt] 47.03
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.09 36.11 21.79 27.20 32.96 35.60
Gas phase thermo for HOCH2OO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(190) SX(190) OCOO[Pt] 63.03
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.52 28.18 11.66 14.21 17.36 18.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
 H2O2X(191) H2O2X(191) OO.[Pt] 34.01
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.44 11.52 9.78 11.65 15.00 15.64
Gas phase thermo for [C-]=[O+]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 CHO2X(192) CHO2X(192) OOC#[Pt] 45.02
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.88 20.73 12.04 16.85 20.91 22.82
Gas phase thermo for [CH]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(193) SX(193) OOC=[Pt] 46.03
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.25 21.33 25.28 27.50
Thermo library: DFT_QCI_thermo
 CH2O3(194) CH2O3(194) O=COO 62.02
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.62 34.10 17.81 23.09 27.26 29.62
Gas phase thermo for OCHOOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(195) SX(195) O=COO.[Pt] 62.02
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
 CH2O3(196) CH2O3(196) O=C(O)O 62.02
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.74 28.34 18.43 25.11 29.12 30.28
Gas phase thermo for O[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(197) SX(197) OOC(O)=[Pt] 62.02
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.77 30.80 15.95 23.16 28.89 30.70
Gas phase thermo for O=C(O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(198) SX(198) O=C(O)O.[Pt] 62.02
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.69 62.98 13.42 17.67 24.88 28.69
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(199) CH4O2(199) COO 48.04
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.09 56.06 15.34 19.73 26.93 30.68
Gas phase thermo for CH3OOH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(200) SX(200) COO.[Pt] 48.04
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.31 72.77 19.83 25.90 33.16 36.12
Thermo library: DFT_QCI_thermo
 CH4O3(201) CH4O3(201) OCOO 64.04
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.71 65.85 21.74 28.01 35.12 38.15
Gas phase thermo for HOOCH2OH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(202) SX(202) OCOO.[Pt] 64.04
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.31 90.63 13.61 15.70 18.45 19.50
Thermo library: primaryThermoLibrary
 C2O2(203) C2O2(203) O=C=C=O 56.02
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.93 19.72 15.82 19.31 22.60 23.73
Gas phase thermo for OCCO from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(204) SX(204) O=C([Pt])C(=O)[Pt] 56.02
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.37 70.15 14.85 17.71 20.90 22.13
Gas phase thermo for OCCO(S) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*vdW) Binding energy corrected by LSR () from Pt111
 C2O2X(205) C2O2X(205) O=C=C=O.[Pt] 56.02
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.82 30.30 15.23 19.75 25.01 27.19
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(206) SX(206) O=CC(=O)[Pt] 57.03
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.27 -14.93 14.06 15.49 17.96 18.30
Gas phase thermo for [C-]=[O+]C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(207) SX(207) O=COC#[Pt] 57.03
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.06 41.17 15.94 21.65 29.73 31.33
Gas phase thermo for [C-]=[O+]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(208) SX(208) O=COOC#[Pt] 73.03
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.53 37.15 18.82 24.85 31.19 32.91
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(209) SX(209) O=C(O)C(=O)[Pt] 73.03
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.79 15.02 18.54 20.54 24.54 25.82
Gas phase thermo for [C-]=[O+]C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(210) SX(210) O=C(O)OC#[Pt] 73.03
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.19 26.85 13.46 18.70 26.21 29.89
Gas phase thermo for acetyl from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(211) SX(211) CC(=O)[Pt] 43.04
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.69 39.72 15.77 20.87 29.49 33.01
Gas phase thermo for [C-]=[O+]OC from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(212) SX(212) COOC#[Pt] 59.04
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.06 32.97 18.17 26.24 33.66 36.35
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(213) SX(213) O=C([Pt])CO 59.04
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.68 41.04 20.23 30.55 38.76 42.62
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(214) SX(214) O=C([Pt])OCO 75.04
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.05 45.75 20.91 29.27 35.72 38.55
Gas phase thermo for [C-]=[O+]OCO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(215) SX(215) OCOOC#[Pt] 75.04
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.75 33.85 15.74 22.44 30.89 34.81
Gas phase thermo for acetyloxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(216) SX(216) CC(=O)O[Pt] 59.04
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.87 43.48 19.58 26.69 37.37 41.32
Gas phase thermo for [O]C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(217) SX(217) O=C(CO)O[Pt] 75.04
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.19 29.71 16.72 22.67 29.85 31.78
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(218) SX(218) O=COC=[Pt] 58.04
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.82 43.64 16.32 21.37 28.14 30.13
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2O)*)
Binding energy corrected by LSR () from Pt111
 SX(219) SX(219) O=CC=O.[Pt] 58.04
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.92 33.25 18.40 28.59 37.20 39.49
Gas phase thermo for [CH]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(220) SX(220) O=COOC=[Pt] 74.04
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.88 44.09 17.19 23.54 30.81 33.19
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(221) SX(221) O=COC=O.[Pt] 74.04
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.02 35.20 20.90 28.77 35.46 37.07
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(222) SX(222) O=C(O)OC=[Pt] 74.04
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.09 30.37 18.69 29.17 34.93 37.04
Gas phase thermo for O=CO[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(223) SX(223) O=COC(O)=[Pt] 74.04
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.32 52.03 19.93 26.00 33.81 36.22
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2O)*) Binding energy corrected by LSR () from Pt111
 SX(224) SX(224) O=CC(=O)O.[Pt] 74.04
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 56.07 14.91 19.92 28.69 32.81
Gas phase thermo for CH3CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(225) SX(225) CC=O.[Pt] 44.05
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.43 29.98 18.03 26.01 34.91 38.92
Gas phase thermo for [CH]OOC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(226) SX(226) COOC=[Pt] 60.05
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.13 39.92 18.99 27.33 35.87 39.25
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(227) SX(227) O=CCO.[Pt] 60.05
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.10 37.26 23.71 35.07 42.78 45.91
Gas phase thermo for [CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(228) SX(228) OCOOC=[Pt] 76.05
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.06 67.88 22.02 32.03 40.95 44.90
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(229) SX(229) O=COCO.[Pt] 76.05
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.23 44.37 20.18 33.14 43.79 46.67
Gas phase thermo for O=COOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(230) SX(230) O=COOC=O.[Pt] 90.03
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.29 37.09 23.54 37.03 43.44 45.10
Gas phase thermo for O=COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(231) SX(231) O=COOC(O)=[Pt] 90.03
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-181.00 51.19 21.82 29.97 36.71 38.47
Gas phase thermo for O=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(232) SX(232) O=COC(=O)O.[Pt] 90.03
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.89 68.58 21.74 31.43 43.27 47.34
Gas phase thermo for COOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(233) SX(233) COOC=O.[Pt] 76.05
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.26 74.60 26.87 39.89 49.46 52.96
Gas phase thermo for O=COOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(234) SX(234) O=COOCO.[Pt] 92.05
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 S(235) S(235) O=C(O)C(=O)O 90.03
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.21 36.09 23.33 35.61 40.85 42.32
Gas phase thermo for O=C(O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(236) SX(236) O=C(O)OC(O)=[Pt] 90.03
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-185.30 44.21 22.64 30.72 40.13 42.13
Gas phase thermo for O=C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from
Pt111
 SX(237) SX(237) O=C(O)C(=O)O.[Pt] 90.03
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.66 61.31 17.51 24.42 35.02 39.39
Gas phase thermo for acetic_acid from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(238) SX(238) CC(=O)O.[Pt] 60.05
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.42 74.49 19.57 27.98 38.59 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 S(239) S(239) COC(=O)O 76.05
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.10 35.08 23.71 35.07 42.78 45.91
Gas phase thermo for COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(240) SX(240) COOC(O)=[Pt] 76.05
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.51 45.66 20.95 29.80 40.56 44.57
Gas phase thermo for COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(241) SX(241) COC(=O)O.[Pt] 76.05
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.85 49.01 21.77 29.72 39.95 44.21
Gas phase thermo for O=C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(242) SX(242) O=C(O)CO.[Pt] 76.05
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.78 80.52 24.70 36.43 44.79 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
 S(243) S(243) O=C(O)OCO 92.05
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.46 41.11 28.85 43.52 49.03 51.51
Gas phase thermo for O[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(244) SX(244) OCOOC(O)=[Pt] 92.05
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.18 73.60 26.65 38.46 46.87 50.18
Gas phase thermo for O=C(O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(245) SX(245) O=C(O)OCO.[Pt] 92.05
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.28 44.46 19.66 26.74 37.91 42.90
Gas phase thermo for CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(246) SX(246) CC(O)O[Pt] 61.06
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.76 55.18 23.96 31.36 42.29 47.34
Gas phase thermo for [O]C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(247) SX(247) OCC(O)O[Pt] 77.06
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.44 48.56 25.56 36.58 44.62 49.09
Gas phase thermo for O[CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from
Pt111
 SX(248) SX(248) OCOC(O)[Pt] 77.06
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.01 26.23 17.94 24.28 34.58 39.51
Gas phase thermo for CH3CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(249) SX(249) CCO[Pt] 45.06
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.67 26.21 16.33 23.15 33.86 38.88
Gas phase thermo for CH3OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(250) SX(250) COC[Pt] 45.06
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.21 30.84 23.20 31.69 40.04 44.83
Gas phase thermo for HOCH2CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(251) SX(251) OCCO[Pt] 61.06
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.14 33.30 23.57 30.67 39.44 43.95
Gas phase thermo for HOCH2OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(252) SX(252) OCOC[Pt] 61.06
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.01 35.03 17.12 23.83 35.54 41.32
Gas phase thermo for DME from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 DMEX(253) DMEX(253) COC.[Pt] 46.07
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
 S(254) S(254) COOC 62.07
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.54 65.30 21.31 28.94 40.89 46.80
Gas phase thermo for CH3OOCH3 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(255) SX(255) COOC.[Pt] 62.07
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.53 42.83 22.06 31.87 41.61 47.00
Gas phase thermo for COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(256) SX(256) COCO.[Pt] 62.07
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.67 79.51 25.08 35.89 46.73 51.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COOCO(257) COOCO(257) COOCO 78.07
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.07 72.59 27.03 37.93 48.81 53.77
Gas phase thermo for COOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(258) SX(258) COOCO.[Pt] 78.07
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.20 69.39 27.77 40.53 47.97 52.59
Gas phase thermo for OCOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(259) SX(259) OCOCO.[Pt] 78.07
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.03 85.54 30.22 44.34 52.97 57.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 S(260) S(260) OCOOCO 94.07
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.43 78.62 32.17 46.38 55.05 59.37
Gas phase thermo for OCOOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(261) SX(261) OCOOCO.[Pt] 94.07
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.82 24.30 16.51 17.30 19.99 20.44
Gas phase thermo for [C-]=[O+]C([O])=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) +
group(CsJ2_singlet-CsH) + radical(OJC=O) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(C#*OR)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(262) SX(262) O=C(O[Pt])OC#[Pt] 72.02
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.07 47.41 17.85 21.75 27.51 28.47
Gas phase thermo for [C-]=[O+]O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-CsH) + radical((O)CJOC) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(263) SX(263) O=C([Pt])OOC#[Pt] 72.02
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.04 1.02 17.13 20.37 23.32 23.28
Gas phase thermo for [C-]=[O+]C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(C#*OR))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(264) SX(264) [Pt]OCOC#[Pt] 58.04
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.16 48.08 18.31 22.10 28.19 29.92
Gas phase thermo for [C-]=[O+]O[CH2] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CsJO) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(265) SX(265) [Pt]COOC#[Pt] 58.04
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.29 34.01 19.88 22.33 29.64 30.80
Gas phase thermo for [C-]=[O+]C([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsCs) +
group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(C#*OR)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(266) SX(266) OC(O[Pt])OC#[Pt] 74.04
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.69 56.63 22.44 26.87 32.53 34.41
Gas phase thermo for [C-]=[O+]O[CH]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(267) SX(267) OC([Pt])OOC#[Pt] 74.04
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.63 41.48 24.80 29.82 42.15 45.32
Gas phase thermo for [C-]=[O+]C([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) +
group(Cs-OsHHH) + group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(C#*OR)) Binding energy corrected by
LSR (0.75C+0.50O) from Pt111
 SX(268) SX(268) COC(O[Pt])OC#[Pt] 88.06
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.03 64.10 27.35 34.36 45.03 48.93
Gas phase thermo for [C-]=[O+]O[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) + radical(OCJO) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(269) SX(269) COC([Pt])OOC#[Pt] 88.06
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.43 5.15 9.94 13.49 16.47 17.74
Gas phase thermo for CO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 CO2X3(270) CO2X3(270) [Pt]OC(=[Pt])O[Pt] 44.01
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.90 13.71 14.73 14.14 14.52 13.49
Gas phase thermo for [C-]=[O+][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) +
radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*OR) + H298(adsorptionPt111(C#*R)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 CO2X2(271) CO2X2(271) [Pt]OOC#[Pt] 44.01
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
112.53 10.22 11.80 14.91 17.31 18.20
Gas phase thermo for C2O(S) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*bidentate)
Binding energy corrected by LSR (1.00C) from Pt111
 C2OX2(272) C2OX2(272) O=C([Pt])C#[Pt] 40.02
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.26 19.72 15.82 19.31 22.60 23.73
Gas phase thermo for OCCO from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(274) SX(274) O=C([Pt])C(=[Pt])O[Pt] 56.02
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.02 -2.79 10.97 11.81 13.86 13.72
Gas phase thermo for [C-]=[O+][C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(CsCJ=O)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C#*OR)) Binding energy corrected
by LSR (1.00C) from Pt111
 SX(275) SX(275) O=C([Pt])OC#[Pt] 56.02
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.34 41.67 14.35 15.38 18.75 19.10
Gas phase thermo for [C-]=[O+][O+]=[C-] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(CsJ2_singlet-CsH) +
group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.50C) from Pt111
 SX(276) SX(276) [Pt]#COOC#[Pt] 56.02
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.23 30.64 13.56 17.38 20.74 21.90
Gas phase thermo for CO3t1 from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (1.00O) from Pt111
 CO3X2(278) CO3X2(278) O=C(O[Pt])O[Pt] 60.01
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.06 34.33 13.06 17.18 21.37 22.80
Gas phase thermo for CO3t2 from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*OR)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 CO3X2(279) CO3X2(279) O=C([Pt])OO[Pt] 60.01
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.84 21.27 14.88 19.95 25.15 27.36
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(280) SX(280) O=CC(=[Pt])O[Pt] 57.03
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.88 37.47 16.17 19.56 23.58 24.48
Gas phase thermo for [C-]=[O+]O[CH] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.25C) from Pt111
 SX(281) SX(281) [Pt]=COOC#[Pt] 57.03
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.14 31.66 18.24 23.85 29.18 30.93
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(282) SX(282) O=COC(=[Pt])O[Pt] 73.03
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.55 28.12 18.46 25.06 31.30 33.08
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(283) SX(283) O=C(O)C(=[Pt])O[Pt] 73.03
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.48 41.32 21.32 27.95 29.89 30.03
Gas phase thermo for [C-]=[O+]O[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.25C) from Pt111
 SX(284) SX(284) OC(=[Pt])OOC#[Pt] 73.03
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.34 48.52 18.11 21.50 27.00 28.77
Gas phase thermo for [CH2]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(CsJ2_singlet-CsH) +
radical(CCOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(C#*R)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(285) SX(285) OC(C#[Pt])O[Pt] 58.04
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.19 44.28 13.84 15.07 25.92 28.46
Gas phase thermo for [O]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (1.00O) from Pt111
 SX(286) SX(286) OC(O[Pt])O[Pt] 62.02
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.80 6.25 15.77 19.29 22.87 23.06
Gas phase thermo for [C-]=[O+][CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C#*OR))
Binding energy corrected by LSR (1.00C) from Pt111
 SX(287) SX(287) OC([Pt])OC#[Pt] 58.04
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.47 43.87 17.52 20.50 26.82 29.57
Gas phase thermo for [O]O[CH]O from Thermo library: DFT_QCI_thermo +
radical(ROOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*OR)) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(288) SX(288) OC([Pt])OO[Pt] 62.02
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.14 31.54 15.35 17.35 23.05 25.26
Gas phase thermo for [CH2]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) + H298(adsorptionPt111(C#*R)) Binding energy corrected
by LSR (0.75C+0.50O) from Pt111
 SX(289) SX(289) [Pt]OCC#[Pt] 42.04
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.05 29.83 11.85 15.14 23.74 26.33
Gas phase thermo for [O]C[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (1.00O) from Pt111
 SX(290) SX(290) [Pt]OCO[Pt] 46.03
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.98 -32.07 12.62 14.96 16.76 15.58
Gas phase thermo for [C-]=[O+][CH2] from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C#*OR)) Binding energy corrected
by LSR (1.00C) from Pt111
 SX(291) SX(291) [Pt]COC#[Pt] 42.04
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.55 29.76 10.95 14.74 20.37 23.71
Gas phase thermo for [CH2]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CsJOOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*OR))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(292) SX(292) [Pt]COO[Pt] 46.03
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.21 17.82 13.10 18.91 26.36 30.06
Gas phase thermo for acetyl from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(293) SX(293) CC(=[Pt])O[Pt] 43.04
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.56 24.58 16.25 23.04 31.91 35.62
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(294) SX(294) COC(=[Pt])O[Pt] 59.04
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.08 23.94 17.82 26.44 33.80 36.51
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(295) SX(295) OCC(=[Pt])O[Pt] 59.04
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.47 27.85 21.67 32.07 39.25 42.77
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(296) SX(296) OCOC(=[Pt])O[Pt] 75.04
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.14 7.69 11.28 14.52 17.07 18.05
Gas phase thermo for C2O(S) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(1.25C+0.50O) from Pt111
 C2OX3(297) C2OX3(297) [Pt]OC(=[Pt])C#[Pt] 40.02
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.88 19.72 15.78 19.36 22.58 23.74
Gas phase thermo for OCCO from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) Binding energy corrected by LSR (1.00C+1.00O)
from Pt111
 SX(298) SX(298) [Pt]OC(=[Pt])C(=[Pt])O[Pt] 56.02
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.17 20.29 15.39 19.76 22.15 22.54
Gas phase thermo for [C]O[C]=O from Thermo library: DFT_QCI_thermo +
radical((O)CJOCH3) + radical(CJ3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C#*OR))
Binding energy corrected by LSR (1.25C+0.50O) from Pt111
 SX(299) SX(299) [Pt]OC(=[Pt])OC#[Pt] 56.02
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.83 35.25 18.84 24.93 30.51 31.93
Gas phase thermo for [CH]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(300) SX(300) O=C(O[Pt])OC=[Pt] 73.03
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.94 32.22 18.96 27.78 33.97 35.44
Gas phase thermo for [CH]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(301) SX(301) O=C([Pt])OOC=[Pt] 73.03
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.79 32.55 19.30 26.20 33.49 35.92
Gas phase thermo for [CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(302) SX(302) [Pt]OCOC=[Pt] 59.04
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.52 39.13 18.48 25.22 32.57 35.49
Gas phase thermo for [CH]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(303) SX(303) [Pt]COOC=[Pt] 59.04
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.37 47.53 21.66 25.79 35.77 38.14
Gas phase thermo for [CH]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(304) SX(304) OC(O[Pt])OC=[Pt] 75.04
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.74 50.84 24.57 31.86 38.73 40.80
Gas phase thermo for [CH]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(305) SX(305) OC([Pt])OOC=[Pt] 75.04
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.71 55.01 26.58 33.28 48.27 52.67
Gas phase thermo for [CH]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(306) SX(306) COC(O[Pt])OC=[Pt] 89.07
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.07 58.31 29.45 39.44 51.14 55.37
Gas phase thermo for [CH]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(307) SX(307) COC([Pt])OOC=[Pt] 89.07
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.77 15.23 12.47 16.72 20.76 22.40
Gas phase thermo for formyloxy from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (0.25C+1.00O) from Pt111
 SX(308) SX(308) [Pt]OC([Pt])O[Pt] 45.02
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.36 20.95 10.02 13.31 15.96 17.75
Gas phase thermo for [CH]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*OR))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(309) SX(309) [Pt]OOC=[Pt] 45.02
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.11 17.39 13.45 17.23 20.56 22.10
Gas phase thermo for HCCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.75C) from Pt111
 SX(310) SX(310) O=C([Pt])C=[Pt] 41.03
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.14 25.73 15.47 20.40 25.54 27.64
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(311) SX(311) O=C([Pt])C([Pt])O[Pt] 57.03
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.34 37.45 15.24 20.20 24.80 25.84
Gas phase thermo for [CH]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*ROR))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(312) SX(312) O=C([Pt])OC=[Pt] 57.03
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.94 28.62 11.65 17.64 26.01 28.84
Gas phase thermo for [CH]C([O])=O from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(313) SX(313) O=C(C=[Pt])O[Pt] 57.03
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.50 23.07 16.49 23.14 30.05 32.32
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(314) SX(314) O=CC([Pt])O[Pt] 58.04
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.00 30.43 17.79 23.87 28.16 29.47
Gas phase thermo for [CH]OO[CH] from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(315) SX(315) [Pt]=COOC=[Pt] 58.04
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-162.18 31.31 17.68 24.65 32.42 34.98
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(316) SX(316) O=COC([Pt])O[Pt] 74.04
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.01 31.46 20.20 27.63 35.96 38.33
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(317) SX(317) O=C(O)C([Pt])O[Pt] 74.04
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.47 35.53 23.46 32.94 36.04 36.46
Gas phase thermo for [CH]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(318) SX(318) OC(=[Pt])OOC=[Pt] 74.04
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.85 37.83 16.57 23.19 31.64 35.19
Gas phase thermo for [CH]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(319) SX(319) OC(C=[Pt])O[Pt] 59.04
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.67 42.99 20.21 25.94 31.73 34.00
Gas phase thermo for [CH]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*ROR))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(320) SX(320) OC([Pt])OC=[Pt] 59.04
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.18 27.16 11.74 17.74 26.63 30.68
Gas phase thermo for [CH]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(321) SX(321) [Pt]OCC=[Pt] 43.04
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.94 26.17 16.20 21.22 27.03 29.38
Gas phase thermo for [CH]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C=*ROR))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(322) SX(322) [Pt]COC=[Pt] 43.04
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.17 21.51 15.02 21.68 30.60 35.00
Gas phase thermo for CH3CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(323) SX(323) CC([Pt])O[Pt] 44.05
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.62 27.27 19.68 29.29 37.96 41.41
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(324) SX(324) OCC([Pt])O[Pt] 60.05
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-180.51 28.88 21.12 32.88 42.47 46.82
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(325) SX(325) OCOC([Pt])O[Pt] 76.05
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.45 17.39 13.43 17.25 20.59 22.09
Gas phase thermo for HCCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(326) SX(326) [Pt]OC(=[Pt])C=[Pt] 41.03
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.51 19.59 15.35 18.70 21.47 22.41
Gas phase thermo for C=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cds-CdOsH) + group(CdJ2_singlet-Cds) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(327) SX(327) [Pt]OC([Pt])C#[Pt] 41.03
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.28 25.73 15.47 20.40 25.54 27.64
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) Binding energy corrected by LSR (0.75C+1.00O)
from Pt111
 SX(328) SX(328) [Pt]OC(=[Pt])C([Pt])O[Pt] 57.03
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.14 24.26 16.69 21.73 25.27 26.00
Gas phase thermo for [CH]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR))
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(329) SX(329) [Pt]OC(=[Pt])OC=[Pt] 57.03
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.73 19.57 14.89 20.66 26.64 28.29
Gas phase thermo for [C]OC=O from Thermo library: DFT_QCI_thermo + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C#*OR)) Binding energy corrected
by LSR (1.00C+0.50O) from Pt111
 SX(330) SX(330) [Pt]OC([Pt])OC#[Pt] 57.03
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.66 21.29 14.75 20.15 25.02 26.95
Gas phase thermo for ketene(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(331) SX(331) [Pt]OC([Pt])C=[Pt] 42.04
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.11 28.88 13.73 21.36 30.66 33.09
Gas phase thermo for [O]C=C[O] from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) Binding energy corrected by LSR (0.50C+1.00O)
from Pt111
 SX(332) SX(332) [Pt]OC([Pt])C([Pt])O[Pt] 58.04
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.04 23.54 16.19 22.63 29.77 31.75
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR)) Binding
energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(333) SX(333) [Pt]OC([Pt])OC=[Pt] 58.04
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.74 37.39 18.75 24.62 34.08 37.78
Gas phase thermo for [O]CC([O])=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (1.00O) from Pt111
 SX(334) SX(334) O=C(CO[Pt])O[Pt] 74.04
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.08 34.07 19.32 26.72 34.36 36.90
Gas phase thermo for [CH2]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CsJOC(O)). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(335) SX(335) O=C(O[Pt])OC[Pt] 74.04
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.43 41.23 17.52 25.91 35.71 39.05
Gas phase thermo for [O]CO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(336) SX(336) O=C([Pt])OCO[Pt] 74.04
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.42 40.92 19.65 29.14 38.38 41.46
Gas phase thermo for [CH2]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(337) SX(337) O=C([Pt])OOC[Pt] 74.04
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.75 37.73 19.22 23.78 35.06 40.01
Gas phase thermo for [O]CC[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (1.00O) from Pt111
 SX(338) SX(338) [Pt]OCCO[Pt] 60.05
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.74 32.33 18.69 26.75 36.86 40.93
Gas phase thermo for [CH2]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(339) SX(339) [Pt]COCO[Pt] 60.05
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.96 37.87 18.43 26.53 36.66 41.33
Gas phase thermo for [CH2]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(340) SX(340) [Pt]COOC[Pt] 60.05
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.96 56.09 21.98 27.94 39.00 43.52
Gas phase thermo for [O]CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (1.00O) from Pt111
 SX(341) SX(341) OC(CO[Pt])O[Pt] 76.05
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.32 47.32 21.05 26.35 39.13 43.16
Gas phase thermo for [CH2]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(342) SX(342) OC(O[Pt])OC[Pt] 76.05
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.19 48.75 22.86 31.94 41.56 45.52
Gas phase thermo for [O]CO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(343) SX(343) OC([Pt])OCO[Pt] 76.05
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.22 49.57 24.55 33.13 42.87 46.63
Gas phase thermo for [CH2]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(344) SX(344) OC([Pt])OOC[Pt] 76.05
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.29 63.56 26.26 35.71 51.43 57.89
Gas phase thermo for COC([O])C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (1.00O) from Pt111
 SX(345) SX(345) COC(CO[Pt])O[Pt] 90.08
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.66 54.79 25.96 33.83 51.63 57.68
Gas phase thermo for [CH2]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(346) SX(346) COC(O[Pt])OC[Pt] 90.08
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.53 56.23 27.80 39.38 54.20 59.99
Gas phase thermo for CO[CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(347) SX(347) COC([Pt])OCO[Pt] 90.08
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.55 57.05 29.42 40.67 55.38 61.14
Gas phase thermo for [CH2]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(348) SX(348) COC([Pt])OOC[Pt] 90.08
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.35 16.17 13.96 18.85 24.02 26.65
Gas phase thermo for ketene from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(349) SX(349) O=C([Pt])C[Pt] 42.04
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.41 29.25 17.72 23.68 29.01 30.92
Gas phase thermo for [CH2]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CsJOC(O)H) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(351) SX(351) O=C([Pt])OC[Pt] 58.04
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.85 40.05 13.39 19.39 29.37 32.78
Gas phase thermo for [CH2]C([O])=O from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(352) SX(352) O=C(C[Pt])O[Pt] 58.04
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.98 33.45 21.73 33.04 38.87 41.17
Gas phase thermo for [O]CO[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(353) SX(353) OC(=[Pt])OCO[Pt] 75.04
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.01 44.23 24.15 34.29 40.43 42.48
Gas phase thermo for [CH2]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(354) SX(354) OC(=[Pt])OOC[Pt] 75.04
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.76 47.88 18.34 24.93 35.03 39.11
Gas phase thermo for [CH2]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(355) SX(355) OC(C[Pt])O[Pt] 60.05
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.62 44.12 20.27 27.30 35.21 39.14
Gas phase thermo for [CH2]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R2OR))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(356) SX(356) OC([Pt])OC[Pt] 60.05
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.09 37.21 13.49 19.48 29.97 34.62
Gas phase thermo for [CH2]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(357) SX(357) [Pt]CCO[Pt] 44.05
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.02 25.93 16.29 22.54 30.59 34.50
Gas phase thermo for [CH2]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C-*R2OR))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(358) SX(358) [Pt]COC[Pt] 44.05
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.01 16.17 13.96 18.85 24.02 26.65
Gas phase thermo for ketene from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(359) SX(359) [Pt]CC(=[Pt])O[Pt] 42.04
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.95 24.57 16.26 23.70 30.02 32.32
Gas phase thermo for [O]C[C]=O from Thermo library: DFT_QCI_thermo +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(360) SX(360) [Pt]OCC(=[Pt])O[Pt] 58.04
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.21 24.43 17.90 24.39 29.17 30.98
Gas phase thermo for [CH2]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CsJOC(O)H) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R2OR))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(361) SX(361) [Pt]COC(=[Pt])O[Pt] 58.04
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.81 20.39 14.38 20.74 28.04 31.57
Gas phase thermo for vinoxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(362) SX(362) [Pt]CC([Pt])O[Pt] 43.04
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.79 28.61 17.80 25.50 33.36 36.79
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.25C+1.00O) from
Pt111
 SX(363) SX(363) [Pt]OCC([Pt])O[Pt] 59.04
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.55 24.20 18.15 25.70 34.16 37.16
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*R2OR)) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(364) SX(364) [Pt]COC([Pt])O[Pt] 59.04
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.83 25.12 17.55 23.19 28.69 31.34
Gas phase thermo for hydroxyketene from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(365) SX(365) O=C([Pt])C(O)[Pt] 58.04
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.99 53.12 28.04 35.04 43.56 46.09
Gas phase thermo for [O]CC(=O)C([O])=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + radical(C=OCOJ) +
radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (1.00O) from Pt111
 SX(366) SX(366) O=C(CO[Pt])C(=O)O[Pt] 102.05
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.22 52.88 24.63 33.99 44.36 47.52
Gas phase thermo for [O]C(=O)OC[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(367) SX(367) O=C([Pt])COC(=O)O[Pt] 102.05
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.87 63.71 24.81 32.60 41.77 45.55
Gas phase thermo for [O]CC(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsOs) + group(Cds-OdOsH) + radical(C=OCOJ) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(368) SX(368) O=C([Pt])OC(=O)CO[Pt] 102.05
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.50 52.80 27.44 38.46 48.63 51.40
Gas phase thermo for O=[C]COO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsH) + group(Cds-OdOsH) + radical(CsCJ=O) + radical((O)CJOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(369) SX(369) O=C([Pt])COOC(=O)[Pt] 102.05
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.77 49.00 26.42 34.15 44.65 49.70
Gas phase thermo for [O]CC(=O)C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + radical(C=OCOJ) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (1.00O) from Pt111
 SX(370) SX(370) O=C(CO[Pt])CO[Pt] 88.06
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.18 50.18 25.09 35.26 47.34 51.51
Gas phase thermo for [O]COC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) +
group(Cds-OdCsH) + radical(OCOJ) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(371) SX(371) O=C([Pt])COCO[Pt] 88.06
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.89 47.17 24.81 34.21 46.84 51.56
Gas phase thermo for [CH2]OC(=O)C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CsJOC(O)C). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(372) SX(372) O=C(CO[Pt])OC[Pt] 88.06
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.21 55.16 24.98 35.14 48.34 52.63
Gas phase thermo for [CH2]OOC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(CsJOOC) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(373) SX(373) O=C([Pt])COOC[Pt] 88.06
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.44 68.82 28.78 37.55 48.22 53.12
Gas phase thermo for [O]CC(=O)C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + radical(C=OCOJ) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (1.00O) from Pt111
 SX(374) SX(374) O=C(CO[Pt])C(O)O[Pt] 104.06
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.76 65.17 26.56 35.32 49.35 53.58
Gas phase thermo for [O]C(O)OC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(OCOJ) + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(375) SX(375) O=C([Pt])COC(O)O[Pt] 104.06
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.83 64.55 27.91 38.24 50.90 56.08
Gas phase thermo for [O]CC(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(376) SX(376) O=C(CO[Pt])OC(O)[Pt] 104.06
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.30 65.61 30.51 41.19 52.75 56.59
Gas phase thermo for O=[C]COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(OCJO) + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(377) SX(377) O=C([Pt])COOC(O)[Pt] 104.06
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.77 76.30 33.70 45.04 60.71 67.66
Gas phase thermo for COC([O])C(=O)C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsCs) + radical(C=OCOJ)
+ radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (1.00O) from Pt111
 SX(378) SX(378) COC(O[Pt])C(=O)CO[Pt] 118.09
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.10 72.64 32.35 42.37 62.01 68.29
Gas phase thermo for COC([O])OC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(OCOJ) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(379) SX(379) COC(O[Pt])OCC(=O)[Pt] 118.09
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.16 72.02 32.75 45.82 63.31 70.62
Gas phase thermo for CO[CH]OC(=O)C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(380) SX(380) COC([Pt])OC(=O)CO[Pt] 118.09
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.64 73.09 35.38 48.78 65.15 71.15
Gas phase thermo for CO[CH]OOC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(OCJO) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(381) SX(381) COC([Pt])OOCC(=O)[Pt] 118.09
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.16 37.33 20.36 25.29 31.92 34.76
Gas phase thermo for [O]C[C]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(382) SX(382) OC(=[Pt])CO[Pt] 59.04
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.23 24.49 12.88 17.30 22.02 24.57
Gas phase thermo for ketene from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(383) SX(383) C=C=O.[Pt] 42.04
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.46 43.12 20.23 26.28 33.58 36.54
Gas phase thermo for [O]OC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
radical(ROOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*OR))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(384) SX(384) O=C([Pt])COO[Pt] 74.04
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.20 40.80 22.20 29.46 38.14 40.98
Gas phase thermo for [O]C[C]OO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(385) SX(385) OOC(=[Pt])CO[Pt] 75.04
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.26 48.16 25.77 31.71 38.78 42.85
Gas phase thermo for [O]CC([O])=C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cs-(Cds-
Cdd-O2d)OsHH) + group(Cds-(Cdd-O2d)CsOs) + missing(Cdd-CdO2d) + radical(CCOJ) +
radical(C=C(C)OJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(387) SX(387) O=C([Pt])C(=O)CO[Pt] 86.05
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.05 47.66 22.49 30.47 38.78 41.65
Gas phase thermo for O=[C]CO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH) + radical(CsCJ=O) + radical((O)CJOCC). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(388) SX(388) O=C([Pt])COC(=O)[Pt] 86.05
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.19 26.32 23.61 27.10 33.67 36.01
Gas phase thermo for [C-]=[O+]C(=O)C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsCs)
+ group(CsJ2_singlet-CsH) + radical(C=OCOJ) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3) +
H298(adsorptionPt111(C#*OR)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(389) SX(389) O=C(CO[Pt])OC#[Pt] 86.05
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.68 58.06 24.65 30.22 38.20 40.43
Gas phase thermo for [C-]=[O+]OC[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + radical(CsCJ=O) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(390) SX(390) O=C([Pt])COOC#[Pt] 86.05
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.88 47.54 22.99 29.39 39.23 42.93
Gas phase thermo for [O]C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CCOJ) + radical(C=OCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(391) SX(391) O=C([Pt])CC(=O)O[Pt] 86.05
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.42 48.34 24.30 32.58 42.71 46.52
Gas phase thermo for [CH]OC(=O)C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(392) SX(392) O=C(CO[Pt])OC=[Pt] 87.05
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.73 52.27 26.75 35.29 44.35 46.85
Gas phase thermo for [CH]OOC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(CsCJ=O) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(393) SX(393) O=C([Pt])COOC=[Pt] 87.05
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.72 47.95 24.63 32.84 43.58 47.24
Gas phase thermo for [O]C[C]OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cds-OdOsH) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(394) SX(394) O=COC(=[Pt])CO[Pt] 87.05
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.74 51.72 26.84 38.91 51.46 54.83
Gas phase thermo for [O]C[C]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cds-OdOsH) + radical(CCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(395) SX(395) O=COOC(=[Pt])CO[Pt] 103.05
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.61 49.24 26.75 39.39 48.07 51.78
Gas phase thermo for [O]CC(=O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(396) SX(396) O=C(CO[Pt])OC(O)=[Pt] 103.05
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.09 56.11 31.94 43.63 50.66 52.43
Gas phase thermo for O=[C]COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(CsCJ=O) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(C=*R2)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(397) SX(397) O=C([Pt])COOC(O)=[Pt] 103.05
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.84 53.67 29.28 39.19 49.63 52.44
Gas phase thermo for [O]C[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsOs) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(398) SX(398) O=C(O)OC(=[Pt])CO[Pt] 103.05
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-140.39 59.62 25.95 33.22 44.22 48.89
Gas phase thermo for [O]C(O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cds-OdCsH) + radical(CCOJ) + radical(CCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(399) SX(399) O=C([Pt])CC(O)O[Pt] 88.06
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.07 57.76 26.16 35.27 45.75 49.79
Gas phase thermo for O=[C]CO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) +
group(Cds-OdCsH) + radical(OCJO) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(400) SX(400) O=C([Pt])COC(O)[Pt] 88.06
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.18 49.36 22.17 28.55 39.59 44.72
Gas phase thermo for [O]CC[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
radical(CCOJ) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(401) SX(401) O=C([Pt])CCO[Pt] 72.06
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.78 41.97 21.16 29.43 40.45 45.25
Gas phase thermo for [CH2]OC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(CsJOCC) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(402) SX(402) O=C([Pt])COC[Pt] 72.06
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.56 49.71 26.92 37.06 50.75 55.64
Gas phase thermo for COO[C]C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(403) SX(403) COOC(=[Pt])CO[Pt] 89.07
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.92 55.74 32.14 45.40 56.99 61.26
Gas phase thermo for [O]C[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(404) SX(404) OCOOC(=[Pt])CO[Pt] 105.07
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.08 32.20 22.60 27.73 32.95 35.63
Gas phase thermo for O=[C]C[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(C=OCCJ=O) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(405) SX(405) O=C([Pt])CC(=[Pt])O[Pt] 70.05
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.29 39.13 25.42 31.94 38.93 43.02
Gas phase thermo for [O]CC([O])=C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cs-(Cds-
Cdd-O2d)OsHH) + group(Cds-(Cdd-O2d)CsOs) + missing(Cdd-CdO2d) + radical(CCOJ) +
radical(C=C(C)OJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*CR3)) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(406) SX(406) O=C(CO[Pt])C(=[Pt])O[Pt] 86.05
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.84 38.63 22.13 30.68 38.91 41.81
Gas phase thermo for O=[C]CO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH) + radical(CsCJ=O) + radical((O)CJOCC). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(407) SX(407) O=C([Pt])COC(=[Pt])O[Pt] 86.05
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.94 55.95 24.60 29.87 37.78 39.82
Gas phase thermo for [C-]=[O+]O[C]C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.25C+0.50O) from
Pt111
 SX(408) SX(408) [Pt]OCC(=[Pt])OOC#[Pt] 86.05
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.30 37.83 22.41 29.20 37.12 40.74
Gas phase thermo for O=[C]CC=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(409) SX(409) O=C([Pt])CC([Pt])O[Pt] 71.05
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.87 44.02 24.83 33.32 43.25 46.95
Gas phase thermo for [O]CC(=O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.25C+1.00O) from
Pt111
 SX(410) SX(410) O=C(CO[Pt])C([Pt])O[Pt] 87.05
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.14 38.08 21.69 31.61 43.51 47.55
Gas phase thermo for O=[C]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH) + radical(CsCJ=O). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*RO)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(411) SX(411) O=C([Pt])COC([Pt])O[Pt] 87.05
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 50.16 26.69 34.97 43.87 46.27
Gas phase thermo for [CH]OO[C]C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(412) SX(412) [Pt]OCC(=[Pt])OOC=[Pt] 87.05
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.61 51.02 27.68 36.69 47.53 51.36
Gas phase thermo for [O]C[C]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(Cs-OsOsHH) + radical(CCOJ) + radical(OCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(413) SX(413) [Pt]OCOC(=[Pt])CO[Pt] 88.06
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.46 58.86 27.41 36.32 48.24 52.34
Gas phase thermo for [CH2]OO[C]C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CsJOOC) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(414) SX(414) [Pt]COOC(=[Pt])CO[Pt] 88.06
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.24 66.82 32.72 42.98 56.74 61.97
Gas phase thermo for [O]C[C]OC(=O)C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(415) SX(415) O=C(CO[Pt])OC(=[Pt])CO[Pt] 116.07
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.55 64.93 32.61 44.31 57.87 62.05
Gas phase thermo for [O]C[C]OOC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(416) SX(416) O=C([Pt])COOC(=[Pt])CO[Pt] 116.07
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-177.41 55.83 21.40 27.89 37.66 41.29
Gas phase thermo for [O]C(=O)C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (1.00O) from Pt111
 SX(417) SX(417) O=C(O[Pt])C(O)O[Pt] 90.03
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.23 51.46 22.40 30.66 38.57 41.53
Gas phase thermo for [O]C(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(418) SX(418) O=C(O[Pt])OC(O)[Pt] 90.03
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.02 56.22 19.49 25.89 37.67 41.46
Gas phase thermo for [O]C(O)O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(419) SX(419) O=C([Pt])OC(O)O[Pt] 90.03
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.51 51.38 25.22 35.14 42.89 45.40
Gas phase thermo for O=[C]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(OCJO) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(420) SX(420) O=C([Pt])OOC(O)[Pt] 90.03
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-184.16 64.97 25.75 32.61 43.63 47.68
Gas phase thermo for [O]C(O)C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsOsH) + radical(CCOJ) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (1.00O) from Pt111
 SX(421) SX(421) OC(O[Pt])C(O)O[Pt] 92.05
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.78 63.74 24.37 31.87 43.77 47.50
Gas phase thermo for [O]C(O)O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + radical(OCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(422) SX(422) OC([Pt])OC(O)O[Pt] 92.05
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.31 60.02 30.11 39.16 47.33 50.59
Gas phase thermo for O[CH]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(OCJO) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(423) SX(423) OC([Pt])OOC(O)[Pt] 92.05
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-178.50 73.83 30.67 40.10 56.12 62.21
Gas phase thermo for COC([O])C([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (1.00O) from Pt111
 SX(424) SX(424) COC(O[Pt])C(O)O[Pt] 106.08
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.11 71.21 29.19 39.46 56.19 62.04
Gas phase thermo for COC([O])O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(425) SX(425) COC(O[Pt])OC(O)[Pt] 106.08
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.11 71.21 29.19 39.46 56.19 62.04
Gas phase thermo for CO[CH]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(426) SX(426) COC([Pt])OC(O)O[Pt] 106.08
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.65 67.50 34.99 46.72 59.76 65.15
Gas phase thermo for CO[CH]OO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(427) SX(427) COC([Pt])OOC(O)[Pt] 106.08
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.27 48.83 19.54 25.17 32.03 34.88
Gas phase thermo for [O]C(O)[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(428) SX(428) O=C([Pt])C(O)O[Pt] 74.04
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.32 44.65 20.37 27.28 34.39 37.34
Gas phase thermo for O=[C]O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(429) SX(429) O=C([Pt])OC(O)[Pt] 74.04
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.84 30.20 22.65 31.01 35.79 38.24
Gas phase thermo for [O]C([O])=CO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(430) SX(430) O=C(O[Pt])C(O)[Pt] 74.04
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.56 48.43 24.15 32.56 41.41 43.30
Gas phase thermo for [O]C(O)O[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(431) SX(431) OC(=[Pt])OC(O)O[Pt] 91.04
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.10 54.69 30.02 39.90 45.55 46.10
Gas phase thermo for O[C]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(OCJO) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(432) SX(432) OC(=[Pt])OOC(O)[Pt] 91.04
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.92 48.89 24.31 30.61 39.84 43.80
Gas phase thermo for [O]C(O)[CH]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(433) SX(433) OC([Pt])C(O)O[Pt] 76.05
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.08 50.79 25.73 33.25 40.30 43.78
Gas phase thermo for O[CH]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(434) SX(434) OC([Pt])OC(O)[Pt] 76.05
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.72 38.63 20.54 25.94 35.21 39.64
Gas phase thermo for [O]C[CH]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(435) SX(435) OC([Pt])CO[Pt] 60.05
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.49 25.12 17.55 23.19 28.69 31.34
Gas phase thermo for hydroxyketene from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(436) SX(436) OC([Pt])C(=[Pt])O[Pt] 58.04
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.29 39.80 19.20 25.34 32.21 35.03
Gas phase thermo for [O]C(O)[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(437) SX(437) OC(O[Pt])C(=[Pt])O[Pt] 74.04
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.11 31.46 21.92 28.66 35.09 37.40
Gas phase thermo for O=[C]O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(438) SX(438) OC([Pt])OC(=[Pt])O[Pt] 74.04
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.15 27.33 18.97 27.51 35.24 38.09
Gas phase thermo for O=C[CH]O from Thermo library: DFT_QCI_thermo +
radical(OCJC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(439) SX(439) OC([Pt])C([Pt])O[Pt] 59.04
440.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.83 43.12 21.07 28.18 36.37 39.92
Gas phase thermo for [O]C(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.25C+1.00O) from Pt111
 SX(440) SX(440) OC(O[Pt])C([Pt])O[Pt] 75.04
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.15 32.49 21.26 29.60 38.10 41.55
Gas phase thermo for O=CO[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(441) SX(441) OC([Pt])OC([Pt])O[Pt] 75.04
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.19 66.01 30.09 36.14 49.95 53.51
Gas phase thermo for [O]C[C]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) + radical(OCOJ) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(442) SX(442) OC(O[Pt])OC(=[Pt])CO[Pt] 104.06
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.56 69.31 32.99 42.27 52.80 56.24
Gas phase thermo for [O]C[C]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) + radical(CCOJ) + radical(OCJO) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(443) SX(443) OC([Pt])OOC(=[Pt])CO[Pt] 104.06
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.10 62.66 28.85 38.84 54.79 61.85
Gas phase thermo for COC([O])CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(444) SX(444) COC(CO)O[Pt] 91.09
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.77 56.04 30.48 44.05 57.15 63.60
Gas phase thermo for CO[CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(445) SX(445) COC([Pt])OCO 91.09
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.95 -7.38 18.83 22.91 26.96 27.68
Gas phase thermo for [C-]=[O+]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(446) SX(446) OCOC#[Pt] 59.04
447.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.03 32.36 22.00 30.84 36.54 39.50
Gas phase thermo for [CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(447) SX(447) OCOC=[Pt] 60.05
448.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.23 33.25 24.44 37.67 41.96 44.73
Gas phase thermo for O[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(448) SX(448) OCOC(O)=[Pt] 76.05
449.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.51 37.94 17.03 24.32 35.48 41.25
Gas phase thermo for ethanol from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(449) SX(449) CCO.[Pt] 46.07
450.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.44 71.66 20.68 30.05 39.64 45.00
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH)
 COCO(450) COCO(450) COCO 62.07
451.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.45 47.69 22.37 29.72 40.30 46.05
Gas phase thermo for OCCO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(451) SX(451) OCCO.[Pt] 62.07
452.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.80 76.31 25.82 38.49 45.90 50.60
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 OCOCO(452) OCOCO(452) OCOCO 78.07
453.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.85 50.83 30.53 41.03 50.99 54.76
Gas phase thermo for [O]C[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(Cs-OsOsHH) + radical(CCOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(453) SX(453) OCOC(=[Pt])CO[Pt] 89.07
454.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.36 76.52 20.99 27.90 38.33 44.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH)
 OCCO(454) OCCO(454) OCCO 62.07
455.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.08 53.58 26.11 32.08 36.98 37.32
Gas phase thermo for C=C([O])OC([O])=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-O2d)H) + group(O2s-(Cds-Cd)H) +
group(Cds-OdOsOs) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) +
radical(OC=OOJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(C#*R))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(455) SX(455) O=C(C#[Pt])OC(=O)O[Pt] 100.03
456.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.40 56.80 23.18 34.28 42.93 44.57
Gas phase thermo for [CH2]C(=O)OO[C]=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdCsOs) +
group(Cds-OdOsH) + group(CsJ2_singlet-CsH) + radical((O)CJOC) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(456) SX(456) O=C([Pt])OOC(=O)C#[Pt] 100.03
457.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.46 47.90 25.67 33.90 40.96 42.54
Gas phase thermo for C=C([O])OC[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH)
+ group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) + radical(OCOJ) + radical(C=COJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (0.75C+0.50O) from Pt111
 SX(457) SX(457) O=C(C#[Pt])OCO[Pt] 86.05
458.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.10 55.00 22.50 32.29 42.88 45.81
Gas phase thermo for [CH2]OOC([CH2])=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ group(CsJ2_singlet-CsH) + radical(CsJOOC) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(458) SX(458) O=C(C#[Pt])OOC[Pt] 86.05
459.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.05 62.89 28.02 33.51 43.18 44.79
Gas phase thermo for C=C([O])OC([O])O from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(Cs-OsOsOsH) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) + radical(OCOJ)
+ radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (0.75C+0.50O) from Pt111
 SX(459) SX(459) O=C(C#[Pt])OC(O)O[Pt] 102.05
460.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.20 65.45 28.07 38.28 47.40 49.75
Gas phase thermo for [CH2]C(=O)OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdCsOs) + group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(460) SX(460) O=C(C#[Pt])OOC(O)[Pt] 102.05
461.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.38 70.36 32.94 41.00 55.68 59.31
Gas phase thermo for C=C([O])OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H)
+ group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-CdOsOs) + group(CdJ2_singlet-
Cds) + radical(OCOJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(C#*R))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(461) SX(461) COC(O[Pt])OC(=O)C#[Pt] 116.07
462.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.53 72.93 33.03 45.73 60.08 64.21
Gas phase thermo for [CH2]C(=O)OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsOs) + group(CsJ2_singlet-CsH) + radical(OCJO) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(462) SX(462) COC([Pt])OOC(=O)C#[Pt] 116.07
463.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.35 19.89 19.71 28.99 30.46 31.22
Gas phase thermo for [O]C([O])=C=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) +
group(Cds-(Cdd-O2d)OsOs) + missing(Cdd-CdO2d) + radical(C=COJ) + radical(C=COJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.50C+1.00O) from Pt111
 SX(463) SX(463) O=C(O[Pt])C(=[Pt])O[Pt] 72.02
464.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.66 41.03 16.33 20.01 24.34 25.75
Gas phase thermo for C=C([O])O[O] from Thermo group additivity estimation:
group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cds-
CdOsOs) + group(CdJ2_singlet-Cds) + radical(C=COJ) + radical(ROOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) +
H298(adsorptionPt111(O-*OR)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(464) SX(464) O=C(C#[Pt])OO[Pt] 72.02
465.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.01 37.93 21.97 27.99 31.63 32.86
Gas phase thermo for [O]C([O])=[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(465) SX(465) O=C(O[Pt])C(O)=[Pt] 73.03
466.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.30 35.70 20.58 25.00 27.07 28.00
Gas phase thermo for C=C([O])[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cds-CdsCsOs) + group(Cds-O2d(Cds-Cd)H) +
group(CdJ2_singlet-Cds) + radical(C=OCOJ) + radical(CsCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(466) SX(466) O=C([Pt])C(=O)C#[Pt] 68.03
467.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.32 28.92 20.06 28.78 30.31 31.06
Gas phase thermo for [O]C([O])=C=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) +
group(Cds-(Cdd-O2d)OsOs) + missing(Cdd-CdO2d) + radical(C=COJ) + radical(C=COJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(467) SX(467) O=C([Pt])C(=O)O[Pt] 72.02
468.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.61 36.50 22.14 28.35 33.26 34.35
Gas phase thermo for [O]C([O])=C=C=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cds-
CdsCsCs) + group(Cdd-(Cdd-O2d)Cds) + missing(Cdd-CddO2d) + radical(C=COJ) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(468) SX(468) O=C([Pt])C(=[Pt])C(=O)O[Pt] 84.03
469.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.16 47.93 22.56 27.87 33.26 34.00
Gas phase thermo for C=C([O])O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(Cds-OdOsH) + group(CdJ2_singlet-Cds) + radical(C=COJ) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(469) SX(469) O=C([Pt])OC(=O)C#[Pt] 84.03
470.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.92 54.38 21.16 24.48 29.87 30.50
Gas phase thermo for [C-]=[O+]OC(=C)[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(O2s-(Cds-Cd)H) +
group(Cds-CdOsOs) + group(CsJ2_singlet-CsH) + group(CdJ2_singlet-Cds) +
radical(C=COJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) + H298(adsorptionPt111(C#*R)) Binding energy
corrected by LSR (1.50C) from Pt111
 SX(470) SX(470) O=C(C#[Pt])OOC#[Pt] 84.03
471.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.46 44.16 23.96 29.29 34.09 35.52
Gas phase thermo for C=C([O])C([O])=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-Cd)H) + group(Cds-O2d(Cds-Cd)O2s) +
group(Cds-CdsCsOs) + group(CdJ2_singlet-Cds) + radical(CCOJ) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (0.75C+0.50O) from Pt111
 SX(471) SX(471) O=C(C#[Pt])C(=O)O[Pt] 84.03
472.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.49 48.35 21.63 26.51 30.66 30.63
Gas phase thermo for [O]C(=O)C([O])=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ) + radical(C=OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (1.00O) from Pt111
 SX(472) SX(472) O=C(O[Pt])C(=O)O[Pt] 88.02
473.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.28 50.62 19.37 24.91 29.66 30.91
Gas phase thermo for [O]C(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(473) SX(473) O=C([Pt])OC(=O)O[Pt] 88.02
474.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.38 35.39 22.05 31.44 37.37 39.77
Gas phase thermo for [O]C=C=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + radical(C=COJ) +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(474) SX(474) O=CC(=[Pt])C(=O)O[Pt] 85.04
475.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.62 46.30 21.81 30.94 38.46 39.80
Gas phase thermo for [CH]OOC([CH2])=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.25C) from Pt111
 SX(475) SX(475) O=C(C#[Pt])OOC=[Pt] 85.04
476.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.72 51.35 26.80 34.97 42.21 43.92
Gas phase thermo for [O]C([O])=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) +
group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(476) SX(476) O=COC(=[Pt])C(=O)O[Pt] 101.04
477.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.16 48.50 21.68 30.53 42.22 45.56
Gas phase thermo for [O]C(=O)[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cds-OdCsOs) + group(Cds-OdCsOs) + radical(CCOJ) + radical(CCJ2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.50C+0.50O) from Pt111
 SX(477) SX(477) O=C(O)C(=[Pt])C(=O)O[Pt] 101.04
478.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.99 50.14 26.94 39.39 44.67 45.41
Gas phase thermo for [CH2]C(=O)OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdCsOs) + group(CsJ2_singlet-CsH) + radical(CH2_triplet) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.25C) from Pt111
 SX(478) SX(478) O=C(C#[Pt])OOC(O)=[Pt] 101.04
479.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.23 58.11 25.58 31.03 37.89 40.19
Gas phase thermo for C=C([O])C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) +
group(Cd-CdCsOs) + group(CdJ2_singlet-Cds) + radical(CCOJ) + radical(C=C(C)OJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (0.75C+0.50O) from Pt111
 SX(479) SX(479) O=C(C#[Pt])C(O)O[Pt] 86.05
480.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.35 52.48 26.98 34.45 40.06 41.72
Gas phase thermo for C=C([O])O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH)
+ group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) + radical(C=COJ) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(480) SX(480) O=C(C#[Pt])OC(O)[Pt] 86.05
481.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.18 40.39 23.66 27.63 34.07 36.71
Gas phase thermo for C=C([O])C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cd)OsHH) + group(Cd-
CdCsOs) + group(CdJ2_singlet-Cds) + radical(CCOJ) + radical(C=C(C)OJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) + H298(adsorptionPt111(C#*R)) Binding energy corrected
by LSR (0.75C+0.50O) from Pt111
 SX(481) SX(481) O=C(C#[Pt])CO[Pt] 70.05
482.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.05 38.55 21.74 28.02 34.68 36.80
Gas phase thermo for [CH2]OC(=C)[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-
CdOsOs) + group(CdJ2_singlet-Cds) + radical(C=COJ) + radical(C=COCJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(482) SX(482) O=C(C#[Pt])OC[Pt] 70.05
483.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.29 33.59 21.94 29.03 37.76 41.40
Gas phase thermo for C[C]=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) +
group(Cds-CdsCsH) + group(Cds-CdsCsCs) + radical(C=COJ) + radical(C=COJ) +
radical(Cds_S). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RCR3) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(483) SX(483) CC(=[Pt])C(=O)O[Pt] 71.05
484.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.92 45.24 26.59 35.50 44.02 47.25
Gas phase thermo for CO[C]=C([O])[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-
OsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(484) SX(484) COC(=[Pt])C(=O)O[Pt] 87.05
485.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.89 46.52 23.33 32.06 41.55 45.78
Gas phase thermo for [O]C([O])=[C]CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + radical(C=COJ) +
radical(C=COJ) + radical(Cds_S). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(485) SX(485) O=C(O[Pt])C(=[Pt])CO 87.05
486.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.28 51.27 31.61 44.11 50.00 52.96
Gas phase thermo for [O]C([O])=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-
Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
radical(C=COJ) + radical(C=COJ) + radical(C=CJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(486) SX(486) O=C(O[Pt])C(=[Pt])OCO 103.05
487.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.33 26.67 20.29 25.08 27.38 28.10
Gas phase thermo for C=C([O])[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cds-CdsCsOs) + group(Cds-O2d(Cds-Cd)H) +
group(CdJ2_singlet-Cds) + radical(C=OCOJ) + radical(CsCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.25C+0.50O) from
Pt111
 SX(487) SX(487) O=C(C#[Pt])C(=[Pt])O[Pt] 68.03
488.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
76.47 28.73 19.97 24.67 28.00 28.76
Gas phase thermo for C=C=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cdd-
CdsCds) + group(CdJ2_singlet-(Cdd-Cds)) + radical(C=COJ) + radical(C=COJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*bidentate) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (1.25C+0.50O) from Pt111
 SX(488) SX(488) O=C(O[Pt])C(=[Pt])C#[Pt] 68.03
489.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.45 36.50 22.14 28.35 33.26 34.35
Gas phase thermo for [O]C([O])=C=C=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cds-
CdsCsCs) + group(Cdd-(Cdd-O2d)Cds) + missing(Cdd-CddO2d) + radical(C=COJ) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*R2C-*R2)) Binding energy
corrected by LSR (1.00C+1.00O) from Pt111
 SX(489) SX(489) O=C(O[Pt])C(=[Pt])C(=[Pt])O[Pt] 84.03
490.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.95 34.74 24.01 29.39 33.75 34.15
Gas phase thermo for C=C([O])O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(Cds-OdOsH) + group(CdJ2_singlet-Cds) + radical(C=COJ) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C#*R)) Binding energy corrected
by LSR (1.25C+0.50O) from Pt111
 SX(490) SX(490) O=C(C#[Pt])OC(=[Pt])O[Pt] 84.03
491.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.07 30.15 24.57 27.58 29.91 29.42
Gas phase thermo for [C-]=[O+][C]=C([O])[O] from Thermo group additivity
estimation: group(O2s-CsCs) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) +
group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(C=COJ) + radical(C=COJ) + radical(Cds_P) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*R)) + H298(adsorptionPt111(C#*OR)) Binding energy
corrected by LSR (1.25C+0.50O) from Pt111
 SX(491) SX(491) O=C(O[Pt])C(=[Pt])OC#[Pt] 84.03
492.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.87 29.99 22.16 27.92 31.54 32.99
Gas phase thermo for C=C([O])C=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cds-CdsCsOs) + group(Cds-O2d(Cds-Cd)H) +
group(CdJ2_singlet-Cds) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C#*R))
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(492) SX(492) O=C(C#[Pt])C([Pt])O[Pt] 69.04
493.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.37 33.91 19.47 25.22 31.10 32.12
Gas phase thermo for [O]C(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.25C+1.00O) from Pt111
 SX(493) SX(493) O=C(O[Pt])C([Pt])O[Pt] 73.03
494.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.72 43.95 16.75 21.57 29.29 32.46
Gas phase thermo for C#CC([O])=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-Cds)O2s) + group(Ct-CtCs) + group(Ct-
CtH) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RC=*R) + H298(adsorptionPt111(O-*R)) Binding
energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(494) SX(494) O=C(O[Pt])C(=[Pt])C=[Pt] 69.04
495.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.23 36.63 24.82 33.46 38.55 40.39
Gas phase thermo for [O]C=C=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + radical(C=COJ) +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) Binding energy corrected by LSR (0.75C+1.00O)
from Pt111
 SX(495) SX(495) O=C(O[Pt])C(=[Pt])C([Pt])O[Pt] 85.04
496.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.99 35.77 23.42 30.22 36.98 38.18
Gas phase thermo for C=C([O])OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(Cds-OdOsH) + group(CdJ2_singlet-Cds) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(496) SX(496) O=C(C#[Pt])OC([Pt])O[Pt] 85.04
497.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.52 45.69 26.29 33.42 37.17 37.85
Gas phase thermo for [CH]O[C]=C([O])[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-
OsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(C=COJ) + radical(C=CJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(C=*ROR)) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(497) SX(497) O=C(O[Pt])C(=[Pt])OC=[Pt] 85.04
498.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.01 20.26 18.90 27.31 35.14 38.30
Gas phase thermo for C=C=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsHH) + group(Cdd-CdsCds) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C=*R) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(498) SX(498) O=C(O[Pt])C(=[Pt])C[Pt] 70.05
499.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.08 47.43 21.37 28.66 38.32 41.96
Gas phase thermo for [O]C[C]=C([O])[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-
Cds)OsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) + radical(CCOJ) +
radical(C=COJ) + radical(C=COJ) + radical(Cds_S). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(O-*CR3)) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(499) SX(499) O=C(O[Pt])C(=[Pt])CO[Pt] 86.05
500.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.62 47.97 24.68 32.63 40.00 42.46
Gas phase thermo for [CH2]O[C]=C([O])[O] from Thermo group additivity
estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cs-OsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(C=COJ) + radical(C=COCJ) + radical(C=CJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(C=*ROR)) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(500) SX(500) O=C(O[Pt])C(=[Pt])OC[Pt] 86.05
501.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.05 48.42 26.47 35.39 44.52 46.09
Gas phase thermo for [O]C([O])=[C]C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) +
group(Cds-OdCsH) + radical(C=COJ) + radical(C=COJ) + radical(Cds_S) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RCR3) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(501) SX(501) O=C([Pt])CC(=[Pt])C(=O)O[Pt] 98.06
502.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.60 58.51 28.84 38.54 48.99 53.17
Gas phase thermo for [O]CC([O])=C=C([O])[O] from Thermo group additivity
estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-
CdsCsCs) + group(Cdd-CdsCds) + radical(CCOJ) + radical(C=C(C)OJ) +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(502) SX(502) O=C(CO[Pt])C(=[Pt])C(=O)O[Pt] 114.06
503.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.91 60.47 32.24 42.74 51.19 53.64
Gas phase thermo for [O]C([O])=[C]OC[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + group(Cds-
OdCsH) + radical(C=COJ) + radical(C=COJ) + radical(C=CJO) + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(503) SX(503) O=C([Pt])COC(=[Pt])C(=O)O[Pt] 114.06
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.44 64.77 30.25 41.27 52.81 55.11
Gas phase thermo for [CH2]C(=O)OO[C]C[O] from Thermo group additivity
estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) + group(CsJ2_singlet-
CsH) + radical(CCOJ) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(O-*CR3)) + H298(adsorptionPt111(C#*R)) Binding energy
corrected by LSR (1.25C+0.50O) from Pt111
 SX(504) SX(504) O=C(C#[Pt])OOC(=[Pt])CO[Pt] 114.06
505.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.97 35.84 27.57 36.54 42.43 43.97
Gas phase thermo for [O]C([O])=C=CO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + group(Cdd-CdsCds) + radical(C=COJ) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(505) SX(505) O=C(O[Pt])C(=[Pt])C(O)[Pt] 86.05
506.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.73 56.89 25.95 34.07 43.09 46.24
Gas phase thermo for [O]C([O])=[C]C([O])O from Thermo group additivity
estimation: group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-CdsCsH) + group(Cds-
CdsCsCs) + radical(CCOJ) + radical(C=COJ) + radical(C=COJ) + radical(Cds_S).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*R)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(506) SX(506) O=C(O[Pt])C(=[Pt])C(O)O[Pt] 102.05
507.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.92 61.90 29.89 39.08 45.34 47.40
Gas phase thermo for [O]C([O])=[C]O[CH]O from Thermo group additivity
estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH)
+ radical(C=COJ) + radical(C=COJ) + radical(OCJO) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*ROR)) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(507) SX(507) O=C(O[Pt])C(=[Pt])OC(O)[Pt] 102.05
508.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.66 45.80 27.31 34.12 37.95 40.12
Gas phase thermo for C=C([O])[C]=C([O])[O] from Thermo group additivity
estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) +
group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsCs) + group(Cds-CdsCsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ) + radical(C=COJ) + radical(C=C(C)OJ) +
radical(C=CJC=C). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*R)) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.25C+0.50O) from
Pt111
 SX(508) SX(508) O=C(C#[Pt])C(=[Pt])C(=O)O[Pt] 96.04
509.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-162.40 42.68 24.83 33.15 38.67 40.12
Gas phase thermo for [O]C([O])=C=C([O])[O] from Thermo group additivity
estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + group(Cdd-
CdsCds) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*R)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(509) SX(509) O=C(O[Pt])C(=[Pt])C(=O)O[Pt] 100.03
510.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.32 68.49 23.16 27.94 38.98 43.05
Gas phase thermo for [O]C(=O)C#CC([O])=O from Thermo group additivity
estimation: group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-
Cds)O2s) + group(Cds-O2d(Cds-Cds)O2s) + group(Ct-CtCs) + group(Ct-CtCs) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RC=*R) + H298(adsorptionPt111(C=*RC=*R)) Binding
energy corrected by LSR (1.00C+1.00O) from Pt111
 SX(510) SX(510) O=C(O[Pt])C(=[Pt])C(=[Pt])C(=O)O[Pt] 112.04
511.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.14 65.38 30.72 37.04 43.10 44.21
Gas phase thermo for C=C([O])O[C]=C([O])[O] from Thermo group additivity
estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-
Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) +
group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) + radical(C=COJ) + radical(C=COJ) +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R)) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.25C+0.50O) from
Pt111
 SX(511) SX(511) O=C(C#[Pt])OC(=[Pt])C(=O)O[Pt] 112.04
512.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.35 42.48 20.00 27.04 33.41 37.64
Gas phase thermo for [CH2]C([O])=C=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)HHH) +
group(Cds-(Cdd-O2d)CsOs) + missing(Cdd-CdO2d) + radical(C=C(C)OJ) +
radical(C=C(O)CJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(512) SX(512) O=C([Pt])C(=O)C[Pt] 70.05
513.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.78 32.37 19.58 26.34 34.27 36.01
Gas phase thermo for O=C=CC=O from Thermo group additivity estimation:
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)CsH) + group(Cds-O2d(Cds-Cds)H) +
missing(Cdd-CdO2d). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(513) SX(513) O=CC([Pt])C(=O)[Pt] 70.05
514.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.13 63.27 32.04 39.92 48.70 51.19
Gas phase thermo for [O]C(=O)C(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-OdCsH) +
radical(C=OC=OOJ) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(514) SX(514) O=C([Pt])CC(=O)C(=O)O[Pt] 114.06
515.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.01 65.98 31.38 38.78 47.14 50.43
Gas phase thermo for O=[C]CC(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
OdCsOs) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(C=OCCJ=O) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(515) SX(515) O=C([Pt])CC(=O)OC(=O)[Pt] 114.06
516.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.90 60.53 30.41 39.01 49.79 54.78
Gas phase thermo for [O]CC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(516) SX(516) O=C([Pt])CC(=O)CO[Pt] 100.07
517.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.03 53.60 29.48 39.26 51.59 56.56
Gas phase thermo for [CH2]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CsJOC(O)C) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(517) SX(517) O=C([Pt])CC(=O)OC[Pt] 100.07
518.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.58 72.25 33.80 42.90 54.06 58.86
Gas phase thermo for [O]C(O)C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsCs) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(518) SX(518) O=C([Pt])CC(=O)C(O)O[Pt] 116.07
519.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.96 70.97 32.58 43.28 55.68 61.08
Gas phase thermo for O=[C]CC(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(OCJO) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(519) SX(519) O=C([Pt])CC(=O)OC(O)[Pt] 116.07
520.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.91 79.73 38.72 50.39 66.56 73.38
Gas phase thermo for COC([O])C(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) + group(Cds-OdCsCs) +
group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(520) SX(520) COC(O[Pt])C(=O)CC(=O)[Pt] 130.10
521.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-161.30 78.45 37.50 50.81 68.16 75.64
Gas phase thermo for CO[CH]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(OCJO) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(521) SX(521) COC([Pt])OC(=O)CC(=O)[Pt] 130.10
522.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.59 43.86 24.06 30.07 36.36 39.26
Gas phase thermo for O=[C]C[C]O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(522) SX(522) O=C([Pt])CC(O)=[Pt] 71.05
523.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.76 5.15 9.94 13.49 16.47 17.74
Gas phase thermo for CO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 CO2XX(523) CO2XX(523) O=C([Pt])O[Pt] 44.01
524.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.82 47.23 27.39 34.63 41.53 44.40
Gas phase thermo for O=[C]C[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(524) SX(524) O=C([Pt])CC(=[Pt])OO 87.05
525.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.10 57.03 28.50 35.51 43.33 46.41
Gas phase thermo for O=[C]CC(=O)[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCCJ=O) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(525) SX(525) O=C([Pt])CC(=O)C(=O)[Pt] 98.06
526.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.05 36.47 27.61 31.98 38.80 41.11
Gas phase thermo for [C-]=[O+]C(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
CdsCsCs) + group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + radical(C=OCCJ=O) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(C#*OR)) Binding energy corrected
by LSR (1.00C) from Pt111
 SX(526) SX(526) O=C([Pt])CC(=O)OC#[Pt] 98.06
527.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.56 57.63 28.87 37.29 47.41 51.30
Gas phase thermo for [CH]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCCJ=O) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(C=*ROR)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(527) SX(527) O=C([Pt])CC(=O)OC=[Pt] 99.06
528.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.15 54.48 28.33 37.58 48.06 51.71
Gas phase thermo for O=[C]C[C]OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-
OdCsH) + group(Cds-OdOsH) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(528) SX(528) O=COC(=[Pt])CC(=O)[Pt] 99.06
529.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.17 58.25 30.53 43.69 55.86 59.33
Gas phase thermo for O=[C]C[C]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-
CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(529) SX(529) O=COOC(=[Pt])CC(=O)[Pt] 115.06
530.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.75 61.48 34.14 45.46 54.04 56.73
Gas phase thermo for O=[C]CC(=O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCCJ=O) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(530) SX(530) O=C([Pt])CC(=O)OC(O)=[Pt] 115.06
531.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.27 60.20 33.00 43.93 54.10 56.93
Gas phase thermo for O=[C]C[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(531) SX(531) O=C([Pt])CC(=[Pt])OC(=O)O 115.06
532.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.99 56.23 30.65 41.80 55.17 60.15
Gas phase thermo for COO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(532) SX(532) COOC(=[Pt])CC(=O)[Pt] 101.08
533.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.35 62.26 35.83 50.18 61.42 65.76
Gas phase thermo for O=[C]C[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(533) SX(533) O=C([Pt])CC(=[Pt])OOCO 117.08
534.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.13 48.00 28.14 35.75 43.46 46.58
Gas phase thermo for O=[C]CC(=O)[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCCJ=O) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(534) SX(534) O=C([Pt])CC(=O)C(=[Pt])O[Pt] 98.06
535.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.37 62.48 28.29 34.64 42.22 44.31
Gas phase thermo for [C-]=[O+]O[C]C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(CCCJ=O) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.50C) from Pt111
 SX(535) SX(535) O=C([Pt])CC(=[Pt])OOC#[Pt] 98.06
536.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.01 50.45 29.53 38.34 48.08 51.94
Gas phase thermo for O=[C]CC(=O)C=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCCJ=O). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(536) SX(536) O=C([Pt])CC(=O)C([Pt])O[Pt] 99.06
537.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.59 56.69 30.40 39.70 48.34 50.74
Gas phase thermo for [CH]OO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (1.25C) from Pt111
 SX(537) SX(537) O=C([Pt])CC(=[Pt])OOC=[Pt] 99.06
538.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.04 57.55 31.38 41.42 52.01 55.83
Gas phase thermo for [O]CO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(OCOJ) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(538) SX(538) O=C([Pt])CC(=[Pt])OCO[Pt] 100.07
539.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.90 65.39 31.09 41.10 52.68 56.81
Gas phase thermo for [CH2]OO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CsJOOC) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(539) SX(539) O=C([Pt])CC(=[Pt])OOC[Pt] 100.07
540.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.38 73.25 37.47 47.84 61.81 66.83
Gas phase thermo for [O]C[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CCOJ) + radical(CH2_triplet) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(540) SX(540) O=C([Pt])CC(=O)OC(=[Pt])CO[Pt] 128.08
541.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.67 73.34 36.41 47.78 61.17 66.48
Gas phase thermo for [O]CC(=O)O[C]C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdCsH) + radical(C=OCOJ) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(C-*RO)) + H298(adsorptionPt111(O-*CR3)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(541) SX(541) O=C([Pt])CC(=[Pt])OC(=O)CO[Pt] 128.08
542.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.98 71.46 36.33 49.05 62.34 66.54
Gas phase thermo for O=[C]C[C]OOC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(CH2_triplet) + radical(CCCJ=O) + radical(CsCJ=O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C-*RO)) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(542) SX(542) O=C([Pt])COOC(=[Pt])CC(=O)[Pt] 128.08
543.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.62 72.54 33.79 40.91 54.39 58.00
Gas phase thermo for [O]C(O)O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsOsH) + group(Cds-OdCsH) + radical(OCOJ) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(543) SX(543) O=C([Pt])CC(=[Pt])OC(O)O[Pt] 116.07
544.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.99 75.84 36.68 47.06 57.23 60.73
Gas phase thermo for O=[C]C[C]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(OCJO) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(544) SX(544) O=C([Pt])CC(=[Pt])OOC(O)[Pt] 116.07
545.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.29 57.36 34.24 45.77 55.44 59.25
Gas phase thermo for O=[C]C[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(545) SX(545) O=C([Pt])CC(=[Pt])OCO 101.08
546.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.13 60.90 31.92 44.31 54.82 57.29
Gas phase thermo for [O]C([O])=C=C([O])C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsCs) +
group(Cds-OdCsH) + group(Cdd-CdsCds) + radical(C=C(C)OJ) + radical(C=COJ) +
radical(C=COJ) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(546) SX(546) O=C([Pt])CC(=O)C(=[Pt])C(=O)O[Pt] 126.07
547.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.87 71.30 33.96 46.01 57.25 59.60
Gas phase thermo for [CH2]C(=O)OO[C]C[C]=O from Thermo group additivity
estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH)
+ group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdCsOs) + group(CsJ2_singlet-
CsH) + radical(CH2_triplet) + radical(CCCJ=O) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C-*RO)) + H298(adsorptionPt111(C#*R)) Binding energy
corrected by LSR (1.50C) from Pt111
 SX(547) SX(547) O=C([Pt])CC(=[Pt])OOC(=O)C#[Pt] 126.07
548.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.81 79.77 41.16 52.62 66.24 71.33
Gas phase thermo for O=[C]C[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
group(Cds-OdCsH) + radical(CH2_triplet) + radical(C=OCCJ=O) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(548) SX(548) O=C([Pt])CC(=O)OC(=[Pt])CC(=O)[Pt] 140.09

Reactions (1277)

Reaction families:

































check all     uncheck all

Reaction Details:




check all     uncheck all

Reaction Filter:

Reactant 1:   Reactant 2:   Product 1:   Product 2:

 

Reaction List:

IndexReactionFamily
1. O2(26) + H(25) ⇔ O(27) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.3
Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(26), OH(28); H(25), O(27); O2(26)+H(25)=O(27)+OH(28) 1.040000e+14 0.000 15.286
2. O(27) + H2(2) ⇔ H(25) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.2+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(3.818e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.792e+14,'cm^3/(mol*s)'), n=0, Ea=(19170,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Library reaction: BurkeH2O2inArHe O(27)+H2(2)=H(25)+OH(28) 3.818000e+12 0.000 7.948 DUPLICATE ! Library reaction: BurkeH2O2inArHe O(27)+H2(2)=H(25)+OH(28) 8.792000e+14 0.000 19.170 DUPLICATE
3. OH(28) + H2(2) ⇔ H(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+6.9
Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(28), H2O(5); H2(2), H(25); OH(28)+H2(2)=H(25)+H2O(5) 2.160000e+08 1.510 3.430
4. OH(28) + OH(28) ⇔ O(27) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(33400,'cm^3/(mol*s)'), n=2.42, Ea=(-1930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(28), H2O(5); OH(28), O(27); OH(28)+OH(28)=O(27)+H2O(5) 3.340000e+04 2.420 -1.930
5. H2(2) ⇔ H(25) + H(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104380,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(25); H2(2), H(25); H2(2)+M=H(25)+H(25)+M 4.577e+19 -1.400 104.380 Ar(29)/0.00/ He(30)/0.00/
6. Ar(29) + H2(2) ⇔ Ar(29) + H(25) + H(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(25); Ar(29), Ar(29); Ar(29), H(25); Ar(29)+H2(2)=Ar(29)+H(25)+H(25) 5.840000e+18 -1.100 104.380
7. He(30) + H2(2) ⇔ He(30) + H(25) + H(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(25); He(30), He(30); He(30), H(25); He(30)+H2(2)=He(30)+H(25)+H(25) 5.840000e+18 -1.100 104.380
8. O(27) + O(27) ⇔ O2(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), O2(26); O(27), O2(26); O(27)+O(27)+M=O2(26)+M 6.165e+15 -0.500 0.000 Ar(29)/0.00/ He(30)/0.00/
9. Ar(29) + O(27) + O(27) ⇔ Ar(29) + O2(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), O2(26); Ar(29), Ar(29); O(27), Ar(29); Ar(29)+O(27)+O(27)=Ar(29)+O2(26) 1.886000e+13 0.000 -1.788
10. He(30) + O(27) + O(27) ⇔ He(30) + O2(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), O2(26); He(30), He(30); O(27), He(30); He(30)+O(27)+O(27)=He(30)+O2(26) 1.886000e+13 0.000 -1.788
11. O(27) + H(25) ⇔ OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[He]"): 0.75})
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), OH(28); H(25), OH(28); O(27)+H(25)+M=OH(28)+M 4.714e+18 -1.000 0.000 Ar(29)/0.75/ He(30)/0.75/
12. H2O(5) ⇔ H(25) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.064e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="O"): 0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="[He]"): 1.1, Molecule(smiles="N#N"): 2})
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H(25); H2O(5), OH(28); H2O(5)+M=H(25)+OH(28)+M 6.064e+27 -3.322 120.790 O2(26)/1.50/ He(30)/1.10/
13. H2O(5) + H2O(5) ⇔ H(25) + OH(28) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.6-5.3-1.2
Arrhenius(A=(1.006e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H2O(5); H2O(5), H(25); H2O(5), OH(28); H2O(5)+H2O(5)=H(25)+OH(28)+H2O(5) 1.006000e+26 -2.440 120.180
14. O2(26) + H(25) ⇔ HO2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.4+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +6.0+5.4+5.0+4.7
Troe(arrheniusHigh=Arrhenius(A=(4.65084e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.042e+19,'cm^6/(mol^2*s)'), n=-1.5, Ea=(492.2,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="[O][O]"): 1.1, Molecule(smiles="[C-]#[O+]"): 2.7, Molecule(smiles="O=C=O"): 5.4, Molecule(smiles="O"): 21, Molecule(smiles="[He]"): 1.2, Molecule(smiles="N#N"): 1.5})
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -42.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(26), HO2(31); H(25), HO2(31); O2(26)+H(25)(+M)=HO2(31)(+M) 4.651e+12 0.440 0.000 O2(26)/1.10/ He(30)/1.20/ LOW/ 9.042e+19 -1.500 0.492 / TROE/ 5.000e-01 1e-30 1e+30 /
15. H(25) + HO2(31) ⇔ O2(26) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -54.40
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), O2(26); H(25), H2(2); H(25)+HO2(31)=O2(26)+H2(2) 2.750000e+06 2.090 -1.451
16. H(25) + HO2(31) ⇔ OH(28) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -38.96
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), OH(28); H(25), OH(28); H(25)+HO2(31)=OH(28)+OH(28) 7.079000e+13 0.000 0.295
17. O(27) + HO2(31) ⇔ O2(26) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.8
Arrhenius(A=(2.85e+10,'cm^3/(mol*s)'), n=1, Ea=(-723.93,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -53.50
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), O2(26); O(27), OH(28); O(27)+HO2(31)=O2(26)+OH(28) 2.850000e+10 1.000 -0.724
18. OH(28) + HO2(31) ⇔ O2(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.51
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -68.16
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), O2(26); OH(28), H2O(5); OH(28)+HO2(31)=O2(26)+H2O(5) 2.890000e+13 0.000 -0.497
19. HO2(31) + HO2(31) ⇔ O2(26) + H2O2(32) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97
! Library reaction: BurkeH2O2inArHe HO2(31)+HO2(31)=O2(26)+H2O2(32) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inArHe HO2(31)+HO2(31)=O2(26)+H2O2(32) 1.300000e+11 0.000 -1.629 DUPLICATE
20. H2O2(32) ⇔ OH(28) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3.7, Molecule(smiles="O"): 7.5, Molecule(smiles="[O][O]"): 1.2, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 7.7, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="[He]"): 0.65})
H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 31.99
G298 (kcal/mol) = 40.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), OH(28); H2O2(32), OH(28); H2O2(32)(+M)=OH(28)+OH(28)(+M) 2.000e+12 0.900 48.749 O2(26)/1.20/ H2O2(32)/7.70/ He(30)/0.65/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
21. H(25) + H2O2(32) ⇔ OH(28) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -70.15
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), H2O(5); H(25), OH(28); H(25)+H2O2(32)=OH(28)+H2O(5) 2.410000e+13 0.000 3.970
22. H(25) + H2O2(32) ⇔ HO2(31) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), HO2(31); H(25), H2(2); H(25)+H2O2(32)=HO2(31)+H2(2) 4.820000e+13 0.000 7.950
23. O(27) + H2O2(32) ⇔ OH(28) + HO2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), HO2(31); O(27), OH(28); O(27)+H2O2(32)=OH(28)+HO2(31) 9.550000e+06 2.000 3.970
24. OH(28) + H2O2(32) ⇔ HO2(31) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19
! Library reaction: BurkeH2O2inArHe OH(28)+H2O2(32)=HO2(31)+H2O(5) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inArHe OH(28)+H2O2(32)=HO2(31)+H2O(5) 7.590000e+13 0.000 7.270 DUPLICATE
25. H(25) + HO2(31) ⇔ O(27) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(-160.1,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.18
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -53.62
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), H2O(5); H(25), O(27); H(25)+HO2(31)=O(27)+H2O(5) 2.900000e+08 1.550 -0.160
26. H(25) + HO2(31) ⇔ H2O2(32) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.53
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = -79.73
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H(25), H2O2(32); HO2(31), H2O2(32); H(25)+HO2(31)+M=H2O2(32)+M 6.000e+14 1.250 -0.270
27. OH(28) + OH(28) ⇔ O2(26) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.2-0.4+1.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0.51, Ea=(50500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.73
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -15.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(28), O2(26); OH(28), H2(2); OH(28)+OH(28)=O2(26)+H2(2) 2.000000e+11 0.510 50.500
28. O(27) + H2O(5) ⇔ O2(26) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-8.1-2.9-0.3
Arrhenius(A=(1.07e+10,'cm^3/(mol*s)'), n=0.97, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -0.78
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), O2(26); O(27), H2(2); O(27)+H2O(5)=O2(26)+H2(2) 1.070000e+10 0.970 68.700
29. O(27) + H2O2(32) ⇔ O2(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -84.69
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), O2(26); O(27), H2O(5); O(27)+H2O2(32)=O2(26)+H2O(5) 8.430000e+11 0.000 3.970
30. O(27) + OH(28) ⇔ HO2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+15,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -27.77
G298 (kcal/mol) = -57.31
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), HO2(31); OH(28), HO2(31); O(27)+OH(28)+M=HO2(31)+M 1.000e+15 0.000 0.000
32. X(1) + X(1) + O2(26) ⇔ O*(11) + O*(11) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0436, n=-0.206, Ea=(1500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -85.42
S298 (cal/mol*K) = -42.36
G298 (kcal/mol) = -72.80
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: O2(26), O*(11); X(1), O*(11); X(1), O*(11); X(1)+X(1)+O2(26)=O*(11)+O*(11) 4.360e-02 -0.206 0.359 STICK
34. X(1) + CO*(14) ⇔ O*(11) + CX(33) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+3.2+5.2+6.2
SurfaceArrhenius(A=(1.75e+09,'m^2/(mol*s)'), n=0, Ea=(116200,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 61.18
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = 62.46
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: CO*(14), CX(33); X(1), O*(11); X(1)+CO*(14)=O*(11)+CX(33) 1.750000e+13 0.000 27.772
35. OH*(12) + CX(33) ⇔ H*(10) + CO*(14) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+18.9+20.0+20.6
SurfaceArrhenius(A=(3.88e+21,'m^2/(mol*s)'), n=0.188, Ea=(62500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -64.60
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -64.56
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: CX(33), CO*(14); OH*(12), H*(10); OH*(12)+CX(33)=H*(10)+CO*(14) 3.880000e+25 0.188 14.938
36. CO*(14) + CO*(14) ⇔ CX(33) + CO2*(15) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-0.9+3.4+5.5
SurfaceArrhenius(A=(1.62e+10,'m^2/(mol*s)'), n=0.5, Ea=(241700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 54.47
S298 (cal/mol*K) = 11.04
G298 (kcal/mol) = 51.18
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: CO*(14), CO2*(15); CO*(14), CX(33); CO*(14)+CO*(14)=CX(33)+CO2*(15) 1.620000e+14 0.500 57.768
37. O*(11) + CHX(34) ⇔ X(1) + HCO*(16) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+10.9+12.8+13.8
SurfaceArrhenius(A=(4.59e+16,'m^2/(mol*s)'), n=0, Ea=(109900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -28.65
S298 (cal/mol*K) = 11.08
G298 (kcal/mol) = -31.95
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: CHX(34), HCO*(16); O*(11), X(1); O*(11)+CHX(34)=X(1)+HCO*(16) 4.590000e+20 0.000 26.267
39. X(1) + O*(11) + CH4(24) ⇔ OH*(12) + CH3X(35) Surface/CPOX_Pt/Deutschmann2006_adjusted
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+8.6+9.5+9.9
SurfaceArrhenius(A=(5e+18,'cm^5/(mol^2*s)'), n=0.7, Ea=(42000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), coverage_dependence={'O*(11)': {'a':0, 'm':0, 'E':(8000.0, 'J/mol')},})
H298 (kcal/mol) = 19.67
S298 (cal/mol*K) = -25.23
G298 (kcal/mol) = 27.18
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted ! Flux pairs: CH4(24), CH3X(35); X(1), OH*(12); O*(11), OH*(12); X(1)+O*(11)+CH4(24)=OH*(12)+CH3X(35) 5.000000e+18 0.700 10.038 COV / O*(11) 0 0 1.912 /
40. X(1) + OH*(12) + CH4(24) ⇔ H2O*(13) + CH3X(35) Surface/CPOX_Pt/Deutschmann2006_adjusted
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1, n=0, Ea=(10000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -2.38
S298 (cal/mol*K) = -16.84
G298 (kcal/mol) = 2.64
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted ! Flux pairs: CH4(24), CH3X(35); X(1), H2O*(13); OH*(12), H2O*(13); X(1)+OH*(12)+CH4(24)=H2O*(13)+CH3X(35) 1.000e+00 0.000 2.390 STICK
45. H*(10) + CH2X(36) ⇔ X(1) + CH3X(35) Surface/CPOX_Pt/Deutschmann2006_adjusted
T/[K] 500100015002000
log10(k/[mole,m,s]) +18.5+18.5+18.5+18.5
SurfaceArrhenius(A=(3.09e+22,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), coverage_dependence={'H*(10)': {'a':0, 'm':0, 'E':(-2800.0, 'J/mol')},})
H298 (kcal/mol) = -20.48
S298 (cal/mol*K) = 8.03
G298 (kcal/mol) = -22.88
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted ! Flux pairs: CH2X(36), CH3X(35); H*(10), X(1); H*(10)+CH2X(36)=X(1)+CH3X(35) 3.090000e+22 0.000 0.000 COV / H*(10) 0 0 -0.669 /
46. X(1) + CH2X(36) ⇔ H*(10) + CHX(34) Surface/CPOX_Pt/Deutschmann2006_adjusted
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+15.8+16.8+17.3
SurfaceArrhenius(A=(7.31e+18,'m^2/(mol*s)'), n=0, Ea=(58900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), coverage_dependence={'CX(33)': {'a':0, 'm':0, 'E':(50000.0, 'J/mol')},})
H298 (kcal/mol) = 3.15
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = 3.55
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted ! Flux pairs: CH2X(36), CHX(34); X(1), H*(10); X(1)+CH2X(36)=H*(10)+CHX(34) 7.310000e+22 0.000 14.077 COV / CX(33) 0 0 11.950 /
47. X(1) + CHX(34) ⇔ H*(10) + CX(33) Surface/CPOX_Pt/Deutschmann2006_adjusted
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+15.8+16.7+17.1
SurfaceArrhenius(A=(3.09e+22,'cm^2/(mol*s)'), n=0, Ea=(51700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), coverage_dependence={'H*(10)': {'a':0, 'm':0, 'E':(-2800.0, 'J/mol')},})
H298 (kcal/mol) = 28.28
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = 28.20
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted ! Flux pairs: CHX(34), CX(33); X(1), H*(10); X(1)+CHX(34)=H*(10)+CX(33) 3.090000e+22 0.000 12.357 COV / H*(10) 0 0 -0.669 /
51. H2(2) + CX(33) ⇔ CH2X(36) Surface/CPOX_Pt/Deutschmann2006_adjusted
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.04, n=0, Ea=(29700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), coverage_dependence={'CX(33)': {'a':0, 'm':0, 'E':(4600.0, 'J/mol')},})
H298 (kcal/mol) = -36.47
S298 (cal/mol*K) = -28.10
G298 (kcal/mol) = -28.10
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted ! Flux pairs: H2(2), CH2X(36); CX(33), CH2X(36); H2(2)+CX(33)=CH2X(36) 4.000e-02 0.000 7.098 STICK COV / CX(33) 0 0 1.099 /
52. H*(10) + CH3X(35) ⇔ X(1) + X(1) + CH4(24) Surface/CPOX_Pt/Deutschmann2006_adjusted
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.9+15.8+16.2
SurfaceArrhenius(A=(3.3e+21,'cm^2/(mol*s)'), n=0, Ea=(50000,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), coverage_dependence={'H*(10)': {'a':0, 'm':0, 'E':(-28000.0, 'J/mol')},})
H298 (kcal/mol) = -16.25
S298 (cal/mol*K) = 29.64
G298 (kcal/mol) = -25.08
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted ! Flux pairs: CH3X(35), CH4(24); H*(10), X(1); H*(10), X(1); H*(10)+CH3X(35)=X(1)+X(1)+CH4(24) 3.300000e+21 0.000 11.950 COV / H*(10) 0 0 -6.692 /
54. H(25) + HCO(37) ⇔ CH2O(6) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+5.7+5.3+5.2
Arrhenius(A=(4.68e+10,'cm^3/(mol*s)'), n=0, Ea=(-18.9535,'kJ/mol'), T0=(1,'K'), Tmin=(1500,'K'), Tmax=(1900,'K'), comment="""Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -88.42
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -80.26
! Template reaction: R_Recombination ! Flux pairs: HCO(37), CH2O(6); H(25), CH2O(6); ! Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! family: R_Recombination H(25)+HCO(37)=CH2O(6) 4.680000e+10 0.000 -4.530
57. CH2O2(38) ⇔ HCOOH(7) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.2+12.6+12.9
Arrhenius(A=(7.796e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -106.13
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -104.89
! Template reaction: Intra_Disproportionation ! Flux pairs: CH2O2(38), HCOOH(7); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Intra_Disproportionation CH2O2(38)=HCOOH(7) 7.796000e+11 0.486 5.464
58. OH(28) + HCO(37) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -109.33
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -98.42
! Template reaction: R_Recombination ! Flux pairs: OH(28), HCOOH(7); HCO(37), HCOOH(7); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R OH(28)+HCO(37)=HCOOH(7) 7.700000e+13 0.000 0.000
59. H(25) + CHO2(39) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(5.6103e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -112.19
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -103.54
! Template reaction: R_Recombination ! Flux pairs: H(25), HCOOH(7); CHO2(39), HCOOH(7); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Multiplied by reaction path degeneracy 2.0 H(25)+CHO2(39)=HCOOH(7) 5.610300e+12 0.315 0.000
60. H(25) + HOCO(40) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O""")
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -28.13
G298 (kcal/mol) = -90.37
! Template reaction: R_Recombination ! Flux pairs: HOCO(40), HCOOH(7); H(25), HCOOH(7); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O H(25)+HOCO(40)=HCOOH(7) 9.102870e+19 -2.744 0.000
61. H2O(5) + CH2(S)(41) ⇔ CH3OH(8) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = -83.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(41), CH3OH(8); H2O(5), CH3OH(8); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene H2O(5)+CH2(S)(41)=CH3OH(8) 1.437638e+11 0.444 -1.216
62. OH(28) + CH3(42) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Template reaction: R_Recombination ! Flux pairs: OH(28), CH3OH(8); CH3(42), CH3OH(8); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(28)+CH3(42)=CH3OH(8) 6.030000e+13 0.000 0.000
63. H(25) + CH3O(43) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O""")
H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: H(25), CH3OH(8); CH3O(43), CH3OH(8); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O H(25)+CH3O(43)=CH3OH(8) 2.805150e+12 0.315 0.000
64. H(25) + CH2OH(44) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O""")
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09
! Template reaction: R_Recombination ! Flux pairs: CH2OH(44), CH3OH(8); H(25), CH3OH(8); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O H(25)+CH2OH(44)=CH3OH(8) 7.882130e+12 0.315 0.000
66. CH2(S)(41) + HCOOH(7) ⇔ HCOOCH3(9) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -97.69
S298 (cal/mol*K) = -35.73
G298 (kcal/mol) = -87.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(41), HCOOCH3(9); HCOOH(7), HCOOCH3(9); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene CH2(S)(41)+HCOOH(7)=HCOOCH3(9) 7.188190e+10 0.444 -1.216
68. C2H4O2(45) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.0+10.3+11.0
Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -95.17
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -93.85
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(45), HCOOCH3(9); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O2(45)=HCOOCH3(9) 1.487400e+09 1.045 15.153
69. C2H4O2(46) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.56
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -84.23
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(46), HCOOCH3(9); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C2H4O2(46)=HCOOCH3(9) 5.142224e+08 0.311 5.969
70. CHO2(39) + CH3(42) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -90.39
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CHO2(39), HCOOCH3(9); CH3(42), HCOOCH3(9); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Multiplied by reaction path degeneracy 2.0 CHO2(39)+CH3(42)=HCOOCH3(9) 2.420000e+13 -0.000 0.000
71. HCO(37) + CH3O(43) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R""")
H298 (kcal/mol) = -100.48
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -89.25
! Template reaction: R_Recombination ! Flux pairs: HCO(37), HCOOCH3(9); CH3O(43), HCOOCH3(9); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R HCO(37)+CH3O(43)=HCOOCH3(9) 1.064770e+11 0.348 0.000
72. H(25) + C2H3O2(47) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O""")
H298 (kcal/mol) = -100.44
S298 (cal/mol*K) = -28.54
G298 (kcal/mol) = -91.94
! Template reaction: R_Recombination ! Flux pairs: C2H3O2(47), HCOOCH3(9); H(25), HCOOCH3(9); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O H(25)+C2H3O2(47)=HCOOCH3(9) 7.882130e+12 0.315 0.000
73. H(25) + CH3OCO(48) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O""")
H298 (kcal/mol) = -100.08
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -91.47
! Template reaction: R_Recombination ! Flux pairs: H(25), HCOOCH3(9); CH3OCO(48), HCOOCH3(9); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O H(25)+CH3OCO(48)=HCOOCH3(9) 9.102870e+19 -2.744 0.000
74. X(1) + H(25) ⇔ H*(10) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [H;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -54.63
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -46.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: H(25), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite] for rate rule [H;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single X(1)+H(25)=H*(10) 8.500e-01 0.000 0.000 STICK
75. X(1) + OH(28) ⇔ OH*(12) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-H;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -40.20
! Template reaction: Surface_Adsorption_Single ! Flux pairs: OH(28), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-H;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single X(1)+OH(28)=OH*(12) 8.500e-01 0.000 0.000 STICK
76. X(1) + HCO(37) ⇔ HCO*(16) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [CH=O;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -51.74
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = -41.19
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HCO(37), HCO*(16); X(1), HCO*(16); ! Estimated using template [Adsorbate;VacantSite] for rate rule [CH=O;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single X(1)+HCO(37)=HCO*(16) 8.500e-01 0.000 0.000 STICK
77. X(1) + CHO2(39) ⇔ HCOO*(17) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -63.70
S298 (cal/mol*K) = -46.80
G298 (kcal/mol) = -49.75
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(39), HCOO*(17); X(1), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single X(1)+CHO2(39)=HCOO*(17) 1.700e+00 0.000 0.000 STICK
80. X(1) + HOCO(40) ⇔ COOH*(18) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -46.79
S298 (cal/mol*K) = -36.19
G298 (kcal/mol) = -36.01
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(40), COOH*(18); X(1), COOH*(18); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single X(1)+HOCO(40)=COOH*(18) 8.500e-01 0.000 0.000 STICK
84. X(1) + CH3O(43) ⇔ CH3O*(21) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-CH3;VacantSite] Euclidian distance = 3.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -47.49
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -36.09
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3O(43), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-CH3;VacantSite] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Single X(1)+CH3O(43)=CH3O*(21) 8.500e-01 0.000 0.000 STICK
87. X(1) + HOCH2O(50) ⇔ CH3O2*(22) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -50.87
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -40.77
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCH2O(50), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single X(1)+HOCH2O(50)=CH3O2*(22) 8.500e-01 0.000 0.000 STICK
90. CH3O2*(22) ⇔ CH3O2X(51) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.8-3.7+1.7+4.4
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(307.797,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 307.1 to 307.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.39
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 73.71
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(22), CH3O2X(51); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 307.1 to 307.8 kJ/mol to match endothermicity of reaction. CH3O2*(22)=CH3O2X(51) 2.500000e+12 0.000 73.565
91. CH3O2*(22) ⇔ CH3O2X(52) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+9.5+10.6+11.1
SurfaceArrhenius(A=(5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 10.24
S298 (cal/mol*K) = 3.63
G298 (kcal/mol) = 9.16
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(22), CH3O2X(52); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH3O2*(22)=CH3O2X(52) 5.000000e+12 0.000 14.465
93. H2(2) + CH2(S)(41) ⇔ CH4(24) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -120.35
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(41), CH4(24); H2(2), CH4(24); ! Estimated using template [carbene;R_H] for rate rule [carbene;H2] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene H2(2)+CH2(S)(41)=CH4(24) 7.188190e+10 0.444 -1.216
94. H(25) + CH3(42) ⇔ CH4(24) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.3
Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=0, Ea=(1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] family: R_Recombination""")
H298 (kcal/mol) = -105.07
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = -96.30
! Template reaction: R_Recombination ! Flux pairs: CH3(42), CH4(24); H(25), CH4(24); ! Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] ! family: R_Recombination H(25)+CH3(42)=CH4(24) 1.930000e+14 0.000 0.270
101. X(1) + X(1) + CH2O(6) ⇔ O*(11) + CH2X(36) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 7.55
S298 (cal/mol*K) = -44.16
G298 (kcal/mol) = 20.71
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: CH2O(6), CH2X(36); X(1), O*(11); X(1), O*(11); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+CH2O(6)=O*(11)+CH2X(36) 1.000e-02 0.000 10.000 STICK
106. X(1) + X(1) + HCOOH(7) ⇔ O*(11) + CH2OX(57) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(89.8669,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double Ea raised from 88.2 to 89.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.07
S298 (cal/mol*K) = -42.09
G298 (kcal/mol) = 33.61
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HCOOH(7), CH2OX(57); X(1), O*(11); X(1), O*(11); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double ! Ea raised from 88.2 to 89.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOH(7)=O*(11)+CH2OX(57) 1.000e-02 0.000 21.479 STICK
107. X(1) + X(1) + CH3OH(8) ⇔ OH*(12) + CH3X(35) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(31.2516,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 30.8 to 31.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.37
S298 (cal/mol*K) = -34.82
G298 (kcal/mol) = 17.75
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3OH(8), CH3X(35); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 30.8 to 31.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH3OH(8)=OH*(12)+CH3X(35) 1.500e-02 0.000 7.469 STICK
110. X(1) + X(1) + HCOOCH3(9) ⇔ SX(58) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -49.84
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -36.16
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(58); X(1), SX(58); HCOOCH3(9), SX(58); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOCH3(9)=SX(58) 1.000e-01 0.000 0.000 STICK
111. X(1) + X(1) + HCOOCH3(9) ⇔ HCOO*(17) + CH3X(35) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -7.51
S298 (cal/mol*K) = -40.85
G298 (kcal/mol) = 4.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), HCOO*(17); X(1), CH3X(35); X(1), CH3X(35); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HCOOCH3(9)=HCOO*(17)+CH3X(35) 1.500e-02 0.000 1.195 STICK
113. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(59) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.045, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = 4.98
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(59); X(1), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(59) 4.500e-02 0.000 1.195 STICK
114. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(60) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(47.3223,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 11.31
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 20.31
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(60); X(1), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(60) 1.500e-02 0.000 11.310 STICK
115. X(1) + X(1) + HCOOCH3(9) ⇔ O*(11) + C2H4OX(61) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(235.846,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 56.37
S298 (cal/mol*K) = -39.74
G298 (kcal/mol) = 68.21
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HCOOCH3(9), C2H4OX(61); X(1), O*(11); X(1), O*(11); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+HCOOCH3(9)=O*(11)+C2H4OX(61) 1.000e-02 0.000 56.368 STICK
116. X(1) + HCOOCH3(9) ⇔ SX(62) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -11.09
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = -2.50
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(62); HCOOCH3(9), SX(62); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+HCOOCH3(9)=SX(62) 1.000e-01 0.000 0.000 STICK
125. X(1) + COOH*(18) ⇔ HOCOXX(65) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.2+15.3+16.1+16.5
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(37.0419,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = 8.85
S298 (cal/mol*K) = -9.73
G298 (kcal/mol) = 11.75
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), HOCOXX(65); COOH*(18), HOCOXX(65); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate X(1)+COOH*(18)=HOCOXX(65) 4.270000e+19 0.549 8.853
126. X(1) + HCOOH*(19) ⇔ O*(11) + CH2OX(57) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(2.5,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 35 HCOOH* + X_4 <=> HCOH* + O* in Surface_Dissociation_Double_vdW/training This reaction matched rate rule [OC;VacantSite] family: Surface_Dissociation_Double_vdW metal: None""")
H298 (kcal/mol) = 33.62
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = 36.29
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: HCOOH*(19), O*(11); HCOOH*(19), CH2OX(57); ! Matched reaction 35 HCOOH* + X_4 <=> HCOH* + O* in Surface_Dissociation_Double_vdW/training ! This reaction matched rate rule [OC;VacantSite] ! family: Surface_Dissociation_Double_vdW ! metal: None X(1)+HCOOH*(19)=O*(11)+CH2OX(57) 1.641000e+20 0.000 57.651
131. X(1) + CH2O*(20) ⇔ O*(11) + CH2X(36) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = 20.04
S298 (cal/mol*K) = -24.70
G298 (kcal/mol) = 27.40
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: CH2O*(20), O*(11); CH2O*(20), CH2X(36); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+CH2O*(20)=O*(11)+CH2X(36) 1.641000e+20 0.000 57.651
135. X(1) + CH3O*(21) ⇔ O*(11) + CH3X(35) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+8.1+11.5+13.2
SurfaceArrhenius(A=(1.864e+18,'m^2/(mol*s)'), n=0, Ea=(193.936,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.87
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 0.60
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O*(21), O*(11); CH3O*(21), CH3X(35); ! From training reaction 36 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH3O*(21)=O*(11)+CH3X(35) 1.864000e+22 0.000 46.352
139. X(1) + CH3OH*(23) ⇔ OH*(12) + CH3X(35) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 18.07
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = 19.77
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH3OH*(23), OH*(12); CH3OH*(23), CH3X(35); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+CH3OH*(23)=OH*(12)+CH3X(35) 3.562000e+21 0.000 37.589
143. H(25) + HCO(37) ⇔ H2(2) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training This reaction matched rate rule [H_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -88.08
! Template reaction: CO_Disproportionation ! Flux pairs: H(25), H2(2); HCO(37), CO(3); ! Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training ! This reaction matched rate rule [H_rad;HCO] ! family: CO_Disproportionation H(25)+HCO(37)=H2(2)+CO(3) 9.030000e+13 0.000 0.000
146. H(25) + HOCO(40) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: H(25), H2(2); HOCO(40), CO2(4); ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(25)+HOCO(40)=H2(2)+CO2(4) 9.797959e+10 0.750 0.190
147. H(25) + CHO2(39) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), CO2(4); H(25), H2(2); ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(25)+CHO2(39)=H2(2)+CO2(4) 1.157174e+11 0.550 0.023
148. H(25) + CH2OH(44) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training This reaction matched rate rule [H_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -73.93
! Template reaction: Disproportionation ! Flux pairs: H(25), H2(2); CH2OH(44), CH2O(6); ! Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [H_rad;O_Csrad] ! family: Disproportionation H(25)+CH2OH(44)=H2(2)+CH2O(6) 2.000000e+13 0.000 0.000
149. H(25) + CH3O(43) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training This reaction matched rate rule [H_rad;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -83.26
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -83.73
! Template reaction: Disproportionation ! Flux pairs: CH3O(43), CH2O(6); H(25), H2(2); ! Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cmethyl_Orad] ! family: Disproportionation H(25)+CH3O(43)=H2(2)+CH2O(6) 5.430000e+13 0.000 0.000
150. H(25) + CH3O2(67) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.52
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -94.45
! Template reaction: Disproportionation ! Flux pairs: H(25), H2(2); CH3O2(67), HCOOH(7); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(25)+CH3O2(67)=H2(2)+HCOOH(7) 4.000000e+13 0.000 0.000
151. H(25) + HOCH2O(50) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.00
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -101.66
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); H(25), H2(2); ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(25)+HOCH2O(50)=H2(2)+HCOOH(7) 3.620000e+12 0.000 0.000
152. H(25) + C2H5O2(68) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -93.66
! Template reaction: Disproportionation ! Flux pairs: H(25), H2(2); C2H5O2(68), HCOOCH3(9); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(25)+C2H5O2(68)=H2(2)+HCOOCH3(9) 2.000000e+13 0.000 0.000
153. H(25) + C2H5O2(69) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.54
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -102.14
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); H(25), H2(2); ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(25)+C2H5O2(69)=H2(2)+HCOOCH3(9) 3.620000e+12 0.000 0.000
154. OH(28) + HCO(37) ⇔ H2O(5) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -101.83
! Template reaction: CO_Disproportionation ! Flux pairs: OH(28), H2O(5); HCO(37), CO(3); ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(28)+HCO(37)=H2O(5)+CO(3) 1.240000e+23 -3.290 2.355
155. CO(3) + CH2O(6) ⇔ C2H2O2(70) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-9.8-4.0-1.1
Arrhenius(A=(0.118397,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 1.69
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = 12.08
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH2O(6), C2H2O2(70); CO(3), C2H2O2(70); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(3)+CH2O(6)=C2H2O2(70) 1.183970e+05 2.368 72.970
156. HCO(37) + HCO(37) ⇔ CO(3) + CH2O(6) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [CO_pri_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -71.16
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(37), CH2O(6); HCO(37), CO(3); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;HCO] ! family: CO_Disproportionation HCO(37)+HCO(37)=CO(3)+CH2O(6) 1.800000e+13 0.000 0.000
157. CO(3) + HCOOH(7) ⇔ C2H2O3(71) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.43
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 13.22
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(71); CO(3), C2H2O3(71); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(71) 1.270000e-01 3.700 53.360
158. CO(3) + HCOOH(7) ⇔ C2H2O3(72) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 5.34
S298 (cal/mol*K) = -33.80
G298 (kcal/mol) = 15.41
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(72); CO(3), C2H2O3(72); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(72) 5.919848e+04 2.368 72.970
159. HCO(37) + CHO2(39) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.0+6.6+6.3
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -96.42
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -94.45
! Template reaction: CO_Disproportionation ! Flux pairs: CHO2(39), HCOOH(7); HCO(37), CO(3); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(37)+CHO2(39)=CO(3)+HCOOH(7) 2.480000e+23 -3.290 2.355
160. HCO(37) + HOCO(40) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -82.98
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -81.28
! Template reaction: CO_Disproportionation ! Flux pairs: HOCO(40), HCOOH(7); HCO(37), CO(3); ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(37)+HOCO(40)=CO(3)+HCOOH(7) 1.800000e+13 0.000 0.000
161. C2H2O3(73) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(73), CO(3); C2H2O3(73), HCOOH(7); ! Estimated from node Root C2H2O3(73)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
162. C2H2O3(74) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(74), CO(3); C2H2O3(74), HCOOH(7); ! Estimated from node Root C2H2O3(74)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
163. CO(3) + CH3OH(8) ⇔ C2H4O2(75) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -1.50
S298 (cal/mol*K) = -35.85
G298 (kcal/mol) = 9.18
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3OH(8), C2H4O2(75); CO(3), C2H4O2(75); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+CH3OH(8)=C2H4O2(75) 2.742000e+05 2.530 85.500
164. HCO(37) + CH3O(43) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -88.80
! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(43), CH3OH(8); HCO(37), CO(3); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;HCO] ! family: CO_Disproportionation HCO(37)+CH3O(43)=CO(3)+CH3OH(8) 9.030000e+13 0.000 0.000
165. HCO(37) + CH2OH(44) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/O;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -80.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -78.99
! Template reaction: CO_Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); HCO(37), CO(3); ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;HCO] ! family: CO_Disproportionation HCO(37)+CH2OH(44)=CO(3)+CH3OH(8) 1.000000e+13 0.000 0.000
166. CO(3) + HCOOCH3(9) ⇔ C3H4O3(76) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 2.63
S298 (cal/mol*K) = -33.33
G298 (kcal/mol) = 12.56
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(76); CO(3), C3H4O3(76); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(76) 2.742000e+05 2.530 85.500
167. CO(3) + HCOOCH3(9) ⇔ C3H4O3(77) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 5.29
S298 (cal/mol*K) = -34.09
G298 (kcal/mol) = 15.44
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(77); CO(3), C3H4O3(77); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(77) 5.919848e+04 2.368 72.970
168. HCO(37) + C2H3O2(47) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO Exact match found for rate rule [C_rad/H2/O;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.67
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -82.84
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); HCO(37), CO(3); ! From training reaction 11 used for C_rad/H2/O;HCO ! Exact match found for rate rule [C_rad/H2/O;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(37)+C2H3O2(47)=CO(3)+HCOOCH3(9) 1.000000e+13 0.000 0.000
169. HCO(37) + CH3OCO(48) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -82.37
! Template reaction: CO_Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); HCO(37), CO(3); ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(37)+CH3OCO(48)=CO(3)+HCOOCH3(9) 1.800000e+13 0.000 0.000
170. CO(3) + CH4(24) ⇔ CH3CHO(78) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-11.6-4.8-1.2
Arrhenius(A=(65600,'cm^3/(mol*s)'), n=2.86, Ea=(363.59,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training This reaction matched rate rule [CO;C_methane] family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.54
S298 (cal/mol*K) = -28.69
G298 (kcal/mol) = 13.08
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH4(24), CH3CHO(78); CO(3), CH3CHO(78); ! Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;C_methane] ! family: 1,2_Insertion_CO CO(3)+CH4(24)=CH3CHO(78) 6.560000e+04 2.860 86.900
171. HCO(37) + CH3(42) ⇔ CO(3) + CH4(24) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(1004,'K'), Tmax=(1006,'K'), comment="""Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training This reaction matched rate rule [C_methyl;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -87.20
! Template reaction: CO_Disproportionation ! Flux pairs: CH3(42), CH4(24); HCO(37), CO(3); ! Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training ! This reaction matched rate rule [C_methyl;HCO] ! family: CO_Disproportionation HCO(37)+CH3(42)=CO(3)+CH4(24) 4.000000e+13 0.000 0.000
172. C2O4(79) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.09
S298 (cal/mol*K) = 19.90
G298 (kcal/mol) = -146.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(79), CO2(4); C2O4(79), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(79)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
173. C2O4(80) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.58
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -130.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(80), CO2(4); C2O4(80), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(80)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
174. C2O4(81) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.42
S298 (cal/mol*K) = 26.68
G298 (kcal/mol) = -148.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(81), CO2(4); C2O4(81), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(81)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
175. CO2(4) + CO2(4) ⇔ C2O4(82) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.3-16.2-8.3-4.0
Arrhenius(A=(5.46542e-32,'m^3/(mol*s)'), n=10.9581, Ea=(341.363,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Multiplied by reaction path degeneracy 2.0 Ea raised from 333.9 to 341.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.81
S298 (cal/mol*K) = -36.68
G298 (kcal/mol) = 90.74
! Template reaction: 2+2_cycloaddition ! Flux pairs: CO2(4), C2O4(82); CO2(4), C2O4(82); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 333.9 to 341.4 kJ/mol to match endothermicity of reaction. CO2(4)+CO2(4)=C2O4(82) 5.465420e-26 10.958 81.588
176. OH(28) + HOCO(40) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: OH(28), H2O(5); HOCO(40), CO2(4); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(28)+HOCO(40)=H2O(5)+CO2(4) 7.605261e+09 1.000 -0.595
177. OH(28) + CHO2(39) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), CO2(4); OH(28), H2O(5); ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(28)+CHO2(39)=H2O(5)+CO2(4) 7.868228e+10 0.667 0.603
178. C2H2O3(83) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = 25.30
G298 (kcal/mol) = -102.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(83), CH2O(6); C2H2O3(83), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(83)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
179. C2H2O3(84) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = 28.13
G298 (kcal/mol) = -93.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(84), CH2O(6); C2H2O3(84), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(84)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
180. C2H2O3(85) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.80
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -99.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(85), CH2O(6); C2H2O3(85), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(85)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
181. C2H2O3(86) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -127.09
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = -135.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(86), CH2O(6); C2H2O3(86), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(86)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
182. CO2(4) + CH2O(6) ⇔ C2H2O3(87) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.1-12.6-5.9-2.2
Arrhenius(A=(5.46542e-32,'m^3/(mol*s)'), n=10.9581, Ea=(271.939,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Multiplied by reaction path degeneracy 2.0 Ea raised from 264.6 to 271.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.01
S298 (cal/mol*K) = -37.91
G298 (kcal/mol) = 74.31
! Template reaction: 2+2_cycloaddition ! Flux pairs: CH2O(6), C2H2O3(87); CO2(4), C2H2O3(87); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 264.6 to 271.9 kJ/mol to match endothermicity of reaction. CO2(4)+CH2O(6)=C2H2O3(87) 5.465420e-26 10.958 64.995
183. HCO(37) + HOCO(40) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HCO(37), CH2O(6); HOCO(40), CO2(4); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(37)+HOCO(40)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
184. HCO(37) + CHO2(39) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), CO2(4); HCO(37), CH2O(6); ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(37)+CHO2(39)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
185. C2H2O4(88) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.69
S298 (cal/mol*K) = 20.89
G298 (kcal/mol) = -114.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(88), HCOOH(7); C2H2O4(88), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(88)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
186. C2H2O4(89) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = -109.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(89), HCOOH(7); C2H2O4(89), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(89)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
187. C2H2O4(90) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.37
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -116.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(90), HCOOH(7); C2H2O4(90), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(90)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
188. C2H2O4(91) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -145.15
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -153.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(91), HCOOH(7); C2H2O4(91), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(91)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
189. CO2(4) + HCOOH(7) ⇔ C2H2O4(92) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-15.5-7.8-3.6
Arrhenius(A=(5.46542e-32,'m^3/(mol*s)'), n=10.9581, Ea=(326.755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Multiplied by reaction path degeneracy 2.0 Ea raised from 319.7 to 326.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 76.41
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = 86.80
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOH(7), C2H2O4(92); CO2(4), C2H2O4(92); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 319.7 to 326.8 kJ/mol to match endothermicity of reaction. CO2(4)+HCOOH(7)=C2H2O4(92) 5.465420e-26 10.958 78.096
190. HOCO(40) + HOCO(40) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -96.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -93.82
! Template reaction: Disproportionation ! Flux pairs: HOCO(40), HCOOH(7); HOCO(40), CO2(4); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(40)+HOCO(40)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000
191. HOCO(40) + CHO2(39) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.6+7.7
Arrhenius(A=(270.117,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), HCOOH(7); HOCO(40), CO2(4); ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. HOCO(40)+CHO2(39)=CO2(4)+HCOOH(7) 2.701166e+08 1.569 -0.933 DUPLICATE
192. HOCO(40) + CHO2(39) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), HCOOH(7); HOCO(40), CO2(4); ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(40)+CHO2(39)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000 DUPLICATE
193. CHO2(39) + CHO2(39) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.7
Arrhenius(A=(51.5577,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -11.69
G298 (kcal/mol) = -120.17
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), HCOOH(7); CHO2(39), CO2(4); ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(39)+CHO2(39)=CO2(4)+HCOOH(7) 5.155767e+07 1.793 -1.067
194. C2H2O4(93) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+7.1+8.6+9.3
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(105.914,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -42.69
S298 (cal/mol*K) = 33.10
G298 (kcal/mol) = -52.55
! Template reaction: Retroene ! Flux pairs: C2H2O4(93), CO2(4); C2H2O4(93), HCOOH(7); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 C2H2O4(93)=CO2(4)+HCOOH(7) 6.598280e+17 -1.733 25.314
195. C2H2O4(94) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -15.92
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -23.75
! Template reaction: Retroene ! Flux pairs: C2H2O4(94), CO2(4); C2H2O4(94), HCOOH(7); ! Estimated from node Root C2H2O4(94)=CO2(4)+HCOOH(7) 3.299140e+17 -1.733 36.177
196. CO2(4) + CH3OH(8) ⇔ C2H4O3(95) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.49
S298 (cal/mol*K) = -33.67
G298 (kcal/mol) = 21.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(95); CO2(4), C2H4O3(95); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(95) 6.540000e+04 2.560 76.600
197. CO2(4) + CH3OH(8) ⇔ C2H4O3(96) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -30.63
G298 (kcal/mol) = 14.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(96); CO2(4), C2H4O3(96); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(96) 6.540000e+04 2.560 76.600
198. HOCO(40) + CH2OH(44) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.51
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -91.54
! Template reaction: Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); HOCO(40), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(40)+CH2OH(44)=CO2(4)+CH3OH(8) 4.820000e+12 0.000 0.000
199. HOCO(40) + CH3O(43) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.21
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -101.35
! Template reaction: Disproportionation ! Flux pairs: HOCO(40), CO2(4); CH3O(43), CH3OH(8); ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(40)+CH3O(43)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
200. CHO2(39) + CH2OH(44) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.95
S298 (cal/mol*K) = -10.86
G298 (kcal/mol) = -104.71
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), CO2(4); CH2OH(44), CH3OH(8); ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(39)+CH2OH(44)=CO2(4)+CH3OH(8) 1.127852e+12 0.000 0.000
201. CHO2(39) + CH3O(43) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.65
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -114.52
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), CO2(4); CH3O(43), CH3OH(8); ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(39)+CH3O(43)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
202. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(97) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = 24.03
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(97); CO2(4), C3H4O4(97); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(97) 6.540000e+04 2.560 76.600
203. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(98) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.19
S298 (cal/mol*K) = -31.61
G298 (kcal/mol) = 16.61
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(98); CO2(4), C3H4O4(98); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(98) 6.540000e+04 2.560 76.600
204. C3H4O4(99) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -109.50
S298 (cal/mol*K) = 22.88
G298 (kcal/mol) = -116.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(99), HCOOCH3(9); C3H4O4(99), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(99)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
205. S(100) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.96
S298 (cal/mol*K) = 28.41
G298 (kcal/mol) = -110.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(100), HCOOCH3(9); S(100), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(100)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
206. S(101) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.18
S298 (cal/mol*K) = 23.65
G298 (kcal/mol) = -118.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(101), HCOOCH3(9); S(101), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(101)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
207. S(102) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -145.96
S298 (cal/mol*K) = 28.49
G298 (kcal/mol) = -154.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(102), HCOOCH3(9); S(102), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(102)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
208. CO2(4) + HCOOCH3(9) ⇔ S(103) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.1-15.6-7.9-3.7
Arrhenius(A=(5.46542e-32,'m^3/(mol*s)'), n=10.9581, Ea=(329.765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Multiplied by reaction path degeneracy 2.0 Ea raised from 323.1 to 329.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.22
S298 (cal/mol*K) = -36.86
G298 (kcal/mol) = 88.20
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOCH3(9), S(103); CO2(4), S(103); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 323.1 to 329.8 kJ/mol to match endothermicity of reaction. CO2(4)+HCOOCH3(9)=S(103) 5.465420e-26 10.958 78.816
209. HOCO(40) + C2H3O2(47) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.46
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -95.39
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); HOCO(40), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(40)+C2H3O2(47)=CO2(4)+HCOOCH3(9) 4.820000e+12 0.000 0.000
210. HOCO(40) + CH3OCO(48) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -98.10
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = -94.92
! Template reaction: Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); HOCO(40), CO2(4); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(40)+CH3OCO(48)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
211. CHO2(39) + C2H3O2(47) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.90
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -108.56
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); CHO2(39), CO2(4); ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(39)+C2H3O2(47)=CO2(4)+HCOOCH3(9) 1.127852e+12 0.000 0.000
212. CHO2(39) + CH3OCO(48) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -108.09
! Template reaction: Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); CHO2(39), CO2(4); ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(39)+CH3OCO(48)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
213. OH*(12) + CO2(4) ⇔ CHO3X(104) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.30
S298 (cal/mol*K) = -28.36
G298 (kcal/mol) = 5.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(104); OH*(12), CHO3X(104); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(104) 1.000e-01 0.000 17.462 STICK
214. OH*(12) + CO2(4) ⇔ CHO3X(105) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(333.272,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 79.65
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 87.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(105); OH*(12), CHO3X(105); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(105) 1.000e-01 0.000 79.654 STICK
215. CO2(4) + HCO*(16) ⇔ SX(106) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(149.996,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 35.85
S298 (cal/mol*K) = -26.37
G298 (kcal/mol) = 43.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(106); HCO*(16), SX(106); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCO*(16)=SX(106) 1.000e-01 0.000 35.850 STICK
216. CO2(4) + HCO*(16) ⇔ SX(107) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(153.037,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 151.9 to 153.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.29
S298 (cal/mol*K) = -23.02
G298 (kcal/mol) = 43.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(107); HCO*(16), SX(107); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 151.9 to 153.0 kJ/mol to match endothermicity of reaction. CO2(4)+HCO*(16)=SX(107) 1.000e-01 0.000 36.577 STICK
217. CO2(4) + HCOO*(17) ⇔ SX(108) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(112.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 111.8 to 112.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.72
S298 (cal/mol*K) = -14.92
G298 (kcal/mol) = 31.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(108); HCOO*(17), SX(108); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 111.8 to 112.1 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=SX(108) 1.000e-01 0.000 26.796 STICK
218. CO2(4) + HCOO*(17) ⇔ SX(109) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(250.917,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 248.0 to 250.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.28
S298 (cal/mol*K) = -21.66
G298 (kcal/mol) = 65.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(109); HCOO*(17), SX(109); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 248.0 to 250.9 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=SX(109) 1.000e-01 0.000 59.971 STICK
219. CO2(4) + COOH*(18) ⇔ SX(110) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(97.8727,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 23.39
S298 (cal/mol*K) = -27.85
G298 (kcal/mol) = 31.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(110); COOH*(18), SX(110); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=SX(110) 1.000e-01 0.000 23.392 STICK
220. CO2(4) + COOH*(18) ⇔ SX(111) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(121.534,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 29.05
S298 (cal/mol*K) = -24.57
G298 (kcal/mol) = 36.37
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(111); COOH*(18), SX(111); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=SX(111) 1.000e-01 0.000 29.047 STICK
221. CO2(4) + CH3O*(21) ⇔ SX(112) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.31
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 10.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(112); CH3O*(21), SX(112); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O*(21)=SX(112) 1.000e-01 0.000 17.462 STICK
222. CO2(4) + CH3O*(21) ⇔ SX(113) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(265.533,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 263.8 to 265.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.04
S298 (cal/mol*K) = -25.55
G298 (kcal/mol) = 70.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(113); CH3O*(21), SX(113); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 263.8 to 265.5 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O*(21)=SX(113) 1.000e-01 0.000 63.464 STICK
223. CO2(4) + CH3O2*(22) ⇔ SX(114) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = 16.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(114); CH3O2*(22), SX(114); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2*(22)=SX(114) 1.000e-01 0.000 17.462 STICK
224. CO2(4) + CH3O2*(22) ⇔ SX(115) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(282.754,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 278.1 to 282.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.47
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 76.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(115); CH3O2*(22), SX(115); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 278.1 to 282.8 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O2*(22)=SX(115) 1.000e-01 0.000 67.580 STICK
225. CO2(4) + CH4(24) ⇔ S(116) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training This reaction matched rate rule [CO2_Cdd;C_methane] family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 16.62
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH4(24), S(116); CO2(4), S(116); ! Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training ! This reaction matched rate rule [CO2_Cdd;C_methane] ! family: 1,3_Insertion_CO2 CO2(4)+CH4(24)=S(116) 3.624000e+04 2.830 79.200
226. HOCO(40) + CH3(42) ⇔ CO2(4) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -11.19
G298 (kcal/mol) = -99.75
! Template reaction: Disproportionation ! Flux pairs: CH3(42), CH4(24); HOCO(40), CO2(4); ! Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(40)+CH3(42)=CO2(4)+CH4(24) 1.692576e+13 -0.250 0.000
227. CHO2(39) + CH3(42) ⇔ CO2(4) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(3.39715e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -116.52
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = -112.92
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), CO2(4); CH3(42), CH4(24); ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(39)+CH3(42)=CO2(4)+CH4(24) 3.397145e+12 -0.157 1.146
228. OH(28) + CH2OH(44) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training This reaction matched rate rule [O_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -89.12
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -87.68
! Template reaction: Disproportionation ! Flux pairs: OH(28), H2O(5); CH2OH(44), CH2O(6); ! Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;O_Csrad] ! family: Disproportionation OH(28)+CH2OH(44)=H2O(5)+CH2O(6) 2.410000e+13 0.000 0.000
229. OH(28) + CH3O(43) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(27943.5,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -97.82
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -97.49
! Template reaction: Disproportionation ! Flux pairs: CH3O(43), CH2O(6); OH(28), H2O(5); ! Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(28)+CH3O(43)=H2O(5)+CH2O(6) 2.794351e+10 1.000 -0.595
230. OH(28) + CH3O2(67) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.08
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -108.21
! Template reaction: Disproportionation ! Flux pairs: OH(28), H2O(5); CH3O2(67), HCOOH(7); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(28)+CH3O2(67)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
231. OH(28) + HOCH2O(50) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.55
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -115.42
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); OH(28), H2O(5); ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(28)+HOCH2O(50)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
232. OH(28) + C2H5O2(68) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.45
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -107.41
! Template reaction: Disproportionation ! Flux pairs: OH(28), H2O(5); C2H5O2(68), HCOOCH3(9); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(28)+C2H5O2(68)=H2O(5)+HCOOCH3(9) 2.410000e+13 0.000 0.000
233. OH(28) + C2H5O2(69) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -115.90
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); OH(28), H2O(5); ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(28)+C2H5O2(69)=H2O(5)+HCOOCH3(9) 4.820000e+13 0.000 0.000
234. S(117) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.74
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -72.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(117), CH2O(6); S(117), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(117)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
235. C2H4O2(45) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = -71.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(45), CH2O(6); C2H4O2(45), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(45)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
236. S(118) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.93
S298 (cal/mol*K) = 33.86
G298 (kcal/mol) = -126.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(118), CH2O(6); S(118), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(118)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
237. CH2O(6) + CH2O(6) ⇔ S(119) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.7-10.7-4.9-1.5
Arrhenius(A=(1.36636e-32,'m^3/(mol*s)'), n=10.9581, Ea=(224.175,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 222.9 to 224.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.23
S298 (cal/mol*K) = -42.90
G298 (kcal/mol) = 65.02
! Template reaction: 2+2_cycloaddition ! Flux pairs: CH2O(6), S(119); CH2O(6), S(119); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 222.9 to 224.2 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2O(6)=S(119) 1.366355e-26 10.958 53.579
238. HCO(37) + CH2OH(44) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [CO_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -58.78
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -57.01
! Template reaction: Disproportionation ! Flux pairs: HCO(37), CH2O(6); CH2OH(44), CH2O(6); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;O_Csrad] ! family: Disproportionation HCO(37)+CH2OH(44)=CH2O(6)+CH2O(6) 1.810000e+14 0.000 0.000
239. HCO(37) + CH3O(43) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.71712e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -66.82
! Template reaction: Disproportionation ! Flux pairs: CH3O(43), CH2O(6); HCO(37), CH2O(6); ! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(37)+CH3O(43)=CH2O(6)+CH2O(6) 1.717117e+14 0.000 0.000
240. S(120) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 21.79
G298 (kcal/mol) = -88.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(120), HCOOH(7); S(120), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(120)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
241. S(121) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = 30.29
G298 (kcal/mol) = -90.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(121), HCOOH(7); S(121), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(121)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
242. S(122) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.74
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -88.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(122), HCOOH(7); S(122), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(122)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
243. S(123) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -131.82
S298 (cal/mol*K) = 29.47
G298 (kcal/mol) = -140.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(123), HCOOH(7); S(123), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(123)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
244. CH2O(6) + HCOOH(7) ⇔ S(124) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.6-14.0-7.0-3.1
Arrhenius(A=(2.73271e-32,'m^3/(mol*s)'), n=10.9581, Ea=(293.411,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 289.1 to 293.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 69.09
S298 (cal/mol*K) = -39.95
G298 (kcal/mol) = 81.00
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOH(7), S(124); CH2O(6), S(124); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 289.1 to 293.4 kJ/mol to match endothermicity of reaction. CH2O(6)+HCOOH(7)=S(124) 2.732710e-26 10.958 70.127
245. HCO(37) + CH3O2(67) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -77.54
! Template reaction: Disproportionation ! Flux pairs: HCO(37), HCOOH(7); CH3O2(67), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(37)+CH3O2(67)=CH2O(6)+HCOOH(7) 3.620000e+14 0.000 0.000
246. HCO(37) + HOCH2O(50) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -84.75
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); HCO(37), CH2O(6); ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(37)+HOCH2O(50)=CH2O(6)+HCOOH(7) 8.573997e+11 0.200 -0.100
247. HOCO(40) + CH2OH(44) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.11
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -67.13
! Template reaction: Disproportionation ! Flux pairs: HOCO(40), HCOOH(7); CH2OH(44), CH2O(6); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(40)+CH2OH(44)=CH2O(6)+HCOOH(7) 1.810000e+14 0.000 0.000
248. CHO2(39) + CH2OH(44) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -7.56
G298 (kcal/mol) = -80.30
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), HCOOH(7); CH2OH(44), CH2O(6); ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(39)+CH2OH(44)=CH2O(6)+HCOOH(7) 3.415318e+13 0.000 0.000
249. HOCO(40) + CH3O(43) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -77.81
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -76.93
! Template reaction: Disproportionation ! Flux pairs: HOCO(40), HCOOH(7); CH3O(43), CH2O(6); ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HOCO(40)+CH3O(43)=CH2O(6)+HCOOH(7) 5.430000e+14 0.000 0.000
250. CHO2(39) + CH3O(43) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(2940.1,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -91.25
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), HCOOH(7); CH3O(43), CH2O(6); ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CHO2(39)+CH3O(43)=CH2O(6)+HCOOH(7) 2.940105e+09 1.397 -0.831
251. S(125) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.2+8.1+9.0
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(125.839,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -30.26
S298 (cal/mol*K) = 36.27
G298 (kcal/mol) = -41.07
! Template reaction: Retroene ! Flux pairs: S(125), CH2O(6); S(125), HCOOH(7); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(125)=CH2O(6)+HCOOH(7) 9.897420e+17 -1.733 30.076
252. C2H4O3(95) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.2+4.6+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(213.371,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = 13.91
S298 (cal/mol*K) = 36.97
G298 (kcal/mol) = 2.90
! Template reaction: Retroene ! Flux pairs: C2H4O3(95), CH2O(6); C2H4O3(95), HCOOH(7); ! Estimated from node Root C2H4O3(95)=CH2O(6)+HCOOH(7) 3.299140e+17 -1.733 50.997
253. CH2OH(44) + CH2OH(44) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -64.84
! Template reaction: Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); CH2OH(44), CH2O(6); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;O_Csrad] ! family: Disproportionation CH2OH(44)+CH2OH(44)=CH2O(6)+CH3OH(8) 4.820000e+12 0.000 0.000
254. CH3O(43) + CH2OH(44) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); CH3O(43), CH2O(6); ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;O_Csrad] ! family: Disproportionation CH3O(43)+CH2OH(44)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
255. CH3O(43) + CH2OH(44) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); CH3O(43), CH2O(6); ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] ! family: Disproportionation CH3O(43)+CH2OH(44)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
256. CH3O(43) + CH3O(43) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -84.46
! Template reaction: Disproportionation ! Flux pairs: CH3O(43), CH3OH(8); CH3O(43), CH2O(6); ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(43)+CH3O(43)=CH2O(6)+CH3OH(8) 7.230000e+13 0.000 0.000
257. S(126) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.42
S298 (cal/mol*K) = 23.78
G298 (kcal/mol) = -89.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(126), HCOOCH3(9); S(126), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(126)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
258. S(127) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.38
S298 (cal/mol*K) = 32.27
G298 (kcal/mol) = -92.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(127), HCOOCH3(9); S(127), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(127)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
259. S(128) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -90.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(128), HCOOCH3(9); S(128), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(128)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
260. S(129) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.63
S298 (cal/mol*K) = 31.46
G298 (kcal/mol) = -142.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(129), HCOOCH3(9); S(129), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(129)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
261. CH2O(6) + HCOOCH3(9) ⇔ S(130) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.0-14.2-7.1-3.1
Arrhenius(A=(2.73271e-32,'m^3/(mol*s)'), n=10.9581, Ea=(296.421,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 292.5 to 296.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 69.90
S298 (cal/mol*K) = -41.94
G298 (kcal/mol) = 82.40
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOCH3(9), S(130); CH2O(6), S(130); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 292.5 to 296.4 kJ/mol to match endothermicity of reaction. CH2O(6)+HCOOCH3(9)=S(130) 2.732710e-26 10.958 70.846
262. HCO(37) + C2H5O2(68) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -76.74
! Template reaction: Disproportionation ! Flux pairs: HCO(37), HCOOCH3(9); C2H5O2(68), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(37)+C2H5O2(68)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
263. HCO(37) + C2H5O2(69) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.76
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -85.23
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); HCO(37), CH2O(6); ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(37)+C2H5O2(69)=CH2O(6)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
264. CH2OH(44) + C2H3O2(47) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -70.80
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -68.69
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); CH2OH(44), CH2O(6); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(44)+C2H3O2(47)=CH2O(6)+HCOOCH3(9) 4.820000e+12 0.000 0.000
265. CH2OH(44) + CH3OCO(48) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -68.22
! Template reaction: Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); CH2OH(44), CH2O(6); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(44)+CH3OCO(48)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
266. CH3O(43) + C2H3O2(47) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -78.50
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); CH3O(43), CH2O(6); ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(43)+C2H3O2(47)=CH2O(6)+HCOOCH3(9) 8.670000e+12 0.000 0.000
267. CH3O(43) + CH3OCO(48) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.14
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -78.03
! Template reaction: Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); CH3O(43), CH2O(6); ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(43)+CH3OCO(48)=CH2O(6)+HCOOCH3(9) 5.430000e+14 0.000 0.000
269. OH*(12) + CH2O(6) ⇔ CH3O2X(51) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(212.896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 209.6 to 212.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.09
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = 59.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3O2X(51); OH*(12), CH3O2X(51); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 209.6 to 212.9 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O(6)=CH3O2X(51) 5.000e-02 0.000 50.883 STICK
270. HCO*(16) + CH2O(6) ⇔ SX(131) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.81
S298 (cal/mol*K) = -39.55
G298 (kcal/mol) = 13.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(131); HCO*(16), SX(131); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+CH2O(6)=SX(131) 5.000e-02 0.000 17.462 STICK
271. HCO*(16) + CH2O(6) ⇔ SX(59) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -21.68
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = -9.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(59); HCO*(16), SX(59); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+CH2O(6)=SX(59) 5.000e-02 0.000 17.462 STICK
272. HCOO*(17) + CH2O(6) ⇔ SX(132) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -7.06
S298 (cal/mol*K) = -25.48
G298 (kcal/mol) = 0.53
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(132); HCOO*(17), SX(132); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+CH2O(6)=SX(132) 5.000e-02 0.000 17.462 STICK
273. HCOO*(17) + CH2O(6) ⇔ SX(133) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(195.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 192.3 to 195.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.96
S298 (cal/mol*K) = -24.63
G298 (kcal/mol) = 53.29
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(133); HCOO*(17), SX(133); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 192.3 to 195.3 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O(6)=SX(133) 5.000e-02 0.000 46.681 STICK
274. COOH*(18) + CH2O(6) ⇔ SX(134) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -9.74
S298 (cal/mol*K) = -38.44
G298 (kcal/mol) = 1.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(134); COOH*(18), SX(134); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(134) 5.000e-02 0.000 17.462 STICK
275. COOH*(18) + CH2O(6) ⇔ SX(135) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -28.38
S298 (cal/mol*K) = -42.28
G298 (kcal/mol) = -15.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(135); COOH*(18), SX(135); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(135) 5.000e-02 0.000 17.462 STICK
276. CH2O(6) + CH3O*(21) ⇔ SX(136) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -17.10
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = -8.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(136); CH3O*(21), SX(136); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O*(21)=SX(136) 5.000e-02 0.000 17.462 STICK
277. CH2O(6) + CH3O*(21) ⇔ SX(137) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(219.447,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 217.0 to 219.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.87
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = 60.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(137); CH3O*(21), SX(137); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 217.0 to 219.4 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O*(21)=SX(137) 5.000e-02 0.000 52.449 STICK
278. CH2O(6) + CH3O2*(22) ⇔ SX(138) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -2.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(138); CH3O2*(22), SX(138); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2*(22)=SX(138) 5.000e-02 0.000 17.462 STICK
279. CH2O(6) + CH3O2*(22) ⇔ SX(139) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(227.149,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 222.4 to 227.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.14
S298 (cal/mol*K) = -36.85
G298 (kcal/mol) = 64.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(139); CH3O2*(22), SX(139); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 222.4 to 227.1 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O2*(22)=SX(139) 5.000e-02 0.000 54.290 STICK
280. CH3(42) + CH2OH(44) ⇔ CH2O(6) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training This reaction matched rate rule [C_methyl;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.42
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -73.05
! Template reaction: Disproportionation ! Flux pairs: CH3(42), CH4(24); CH2OH(44), CH2O(6); ! Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_methyl;O_Csrad] ! family: Disproportionation CH3(42)+CH2OH(44)=CH2O(6)+CH4(24) 8.490000e+13 0.000 0.000
281. CH3(42) + CH3O(43) ⇔ CH2O(6) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.2
Arrhenius(A=(7.57174e+07,'m^3/(mol*s)'), n=-0.509028, Ea=(-0.0566583,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.12
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -82.86
! Template reaction: Disproportionation ! Flux pairs: CH3O(43), CH2O(6); CH3(42), CH4(24); ! Estimated using template [Cs_rad;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3(42)+CH3O(43)=CH2O(6)+CH4(24) 7.571738e+13 -0.509 -0.014
282. S(140) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = 20.22
G298 (kcal/mol) = -104.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(140), HCOOH(7); S(140), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(140)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
283. S(141) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.14
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -107.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(141), HCOOH(7); S(141), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(141)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
284. S(142) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -149.88
S298 (cal/mol*K) = 26.33
G298 (kcal/mol) = -157.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(142), HCOOH(7); S(142), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(142)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
285. HCOOH(7) + HCOOH(7) ⇔ S(143) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.2-17.9-9.7-5.2
Arrhenius(A=(1.36636e-32,'m^3/(mol*s)'), n=10.9581, Ea=(362.647,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.96
S298 (cal/mol*K) = -39.76
G298 (kcal/mol) = 97.81
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOH(7), S(143); HCOOH(7), S(143); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOH(7)=S(143) 1.366355e-26 10.958 86.675
286. HOCO(40) + CH3O2(67) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.07
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -87.65
! Template reaction: Disproportionation ! Flux pairs: HOCO(40), HCOOH(7); CH3O2(67), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(40)+CH3O2(67)=HCOOH(7)+HCOOH(7) 3.620000e+14 0.000 0.000
287. HOCO(40) + HOCH2O(50) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.54
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -94.86
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); HOCO(40), HCOOH(7); ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(40)+HOCH2O(50)=HCOOH(7)+HCOOH(7) 8.573997e+11 0.200 -0.100
288. CHO2(39) + CH3O2(67) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -100.82
! Template reaction: Disproportionation ! Flux pairs: CH3O2(67), HCOOH(7); CHO2(39), HCOOH(7); ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(39)+CH3O2(67)=HCOOH(7)+HCOOH(7) 6.830637e+13 0.000 0.000
289. CHO2(39) + HOCH2O(50) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -109.98
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -108.04
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); CHO2(39), HCOOH(7); ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(39)+HOCH2O(50)=HCOOH(7)+HCOOH(7) 9.640000e+13 0.000 0.000
290. S(144) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+7.6+9.0+9.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(96.5084,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -49.04
S298 (cal/mol*K) = 37.56
G298 (kcal/mol) = -60.23
! Template reaction: Retroene ! Flux pairs: S(144), HCOOH(7); S(144), HCOOH(7); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(144)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 23.066
291. S(145) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+3.7+6.3+7.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(171.338,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 30.67
G298 (kcal/mol) = -14.80
! Template reaction: Retroene ! Flux pairs: S(145), HCOOH(7); S(145), HCOOH(7); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(145)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 40.951
292. CH2OH(44) + CH3O2(67) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.81
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -85.37
! Template reaction: Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); CH3O2(67), HCOOH(7); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(44)+CH3O2(67)=HCOOH(7)+CH3OH(8) 9.640000e+12 0.000 0.000
293. CH3O(43) + CH3O2(67) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.51
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -95.18
! Template reaction: Disproportionation ! Flux pairs: CH3O2(67), HCOOH(7); CH3O(43), CH3OH(8); ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(43)+CH3O2(67)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
294. CH2OH(44) + HOCH2O(50) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.28
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -92.58
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); CH2OH(44), CH3OH(8); ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(44)+HOCH2O(50)=HCOOH(7)+CH3OH(8) 9.640000e+11 0.000 0.000
295. CH3O(43) + HOCH2O(50) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.98
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -102.39
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); CH3O(43), CH3OH(8); ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(43)+HOCH2O(50)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
296. S(146) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -99.28
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -105.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(146), HCOOCH3(9); S(146), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(146)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
297. S(147) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(147), HCOOCH3(9); S(147), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(147)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
298. S(148) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(148), HCOOCH3(9); S(148), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(148)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
299. S(149) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -150.69
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -159.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(149), HCOOCH3(9); S(149), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(149)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
300. HCOOH(7) + HCOOCH3(9) ⇔ S(150) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.2-17.8-9.5-4.9
Arrhenius(A=(2.73271e-32,'m^3/(mol*s)'), n=10.9581, Ea=(365.657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.77
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = 98.80
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOCH3(9), S(150); HCOOH(7), S(150); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOCH3(9)=S(150) 2.732710e-26 10.958 87.394
301. HOCO(40) + C2H5O2(68) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.44
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -86.85
! Template reaction: Disproportionation ! Flux pairs: HOCO(40), HCOOCH3(9); C2H5O2(68), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(40)+C2H5O2(68)=HCOOH(7)+HCOOCH3(9) 1.810000e+14 0.000 0.000
302. HOCO(40) + C2H5O2(69) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.09
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -95.34
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); HOCO(40), HCOOH(7); ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(40)+C2H5O2(69)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
303. CHO2(39) + C2H5O2(68) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.88
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -100.03
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(68), HCOOCH3(9); CHO2(39), HCOOH(7); ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(39)+C2H5O2(68)=HCOOH(7)+HCOOCH3(9) 3.415318e+13 0.000 0.000
304. CHO2(39) + C2H5O2(69) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -110.53
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -108.51
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); CHO2(39), HCOOH(7); ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(39)+C2H5O2(69)=HCOOH(7)+HCOOCH3(9) 9.640000e+13 0.000 0.000
305. CH3O2(67) + C2H3O2(47) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.76
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -89.22
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); CH3O2(67), HCOOH(7); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(67)+C2H3O2(47)=HCOOH(7)+HCOOCH3(9) 9.640000e+12 0.000 0.000
306. CH3O2(67) + CH3OCO(48) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.40
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -88.75
! Template reaction: Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); CH3O2(67), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(67)+CH3OCO(48)=HCOOH(7)+HCOOCH3(9) 3.620000e+14 0.000 0.000
307. HOCH2O(50) + C2H3O2(47) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.23
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); HOCH2O(50), HCOOH(7); ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(50)+C2H3O2(47)=HCOOH(7)+HCOOCH3(9) 9.640000e+11 0.000 0.000
308. HOCH2O(50) + CH3OCO(48) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.87
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -95.96
! Template reaction: Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); HOCH2O(50), HCOOH(7); ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(50)+CH3OCO(48)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
309. S(151) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+7.6+9.0+9.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(95.3463,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -49.85
S298 (cal/mol*K) = 39.54
G298 (kcal/mol) = -61.64
! Template reaction: Retroene ! Flux pairs: S(151), HCOOCH3(9); S(151), HCOOH(7); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(151)=HCOOH(7)+HCOOCH3(9) 6.598280e+17 -1.733 22.788
310. S(152) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.5+6.1+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(169.709,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = 31.28
G298 (kcal/mol) = -15.79
! Template reaction: Retroene ! Flux pairs: S(152), HCOOCH3(9); S(152), HCOOH(7); ! Estimated from node Root S(152)=HCOOH(7)+HCOOCH3(9) 3.299140e+17 -1.733 40.561
311. H*(10) + HCOOH(7) ⇔ CH3O2X(52) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.80
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = 19.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), CH3O2X(52); H*(10), CH3O2X(52); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOH(7)=CH3O2X(52) 5.000e-02 0.000 17.462 STICK
312. OH*(12) + HCOOH(7) ⇔ SX(153) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.17
S298 (cal/mol*K) = -24.23
G298 (kcal/mol) = 3.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(153); OH*(12), SX(153); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(153) 5.000e-02 0.000 17.462 STICK
313. OH*(12) + HCOOH(7) ⇔ SX(154) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(285.841,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 68.32
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 75.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(154); OH*(12), SX(154); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(154) 5.000e-02 0.000 68.318 STICK
314. HCO*(16) + HCOOH(7) ⇔ SX(155) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.92
S298 (cal/mol*K) = -25.63
G298 (kcal/mol) = 22.56
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(155); HCO*(16), SX(155); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+HCOOH(7)=SX(155) 5.000e-02 0.000 17.462 STICK
315. HCO*(16) + HCOOH(7) ⇔ SX(156) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.87
S298 (cal/mol*K) = -30.66
G298 (kcal/mol) = 22.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(156); HCO*(16), SX(156); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+HCOOH(7)=SX(156) 5.000e-02 0.000 17.462 STICK
316. HCOO*(17) + HCOOH(7) ⇔ SX(157) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.51
S298 (cal/mol*K) = -17.80
G298 (kcal/mol) = 17.81
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(157); HCOO*(17), SX(157); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOH(7)=SX(157) 5.000e-02 0.000 17.462 STICK
317. HCOO*(17) + HCOOH(7) ⇔ SX(158) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(268.186,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 267.8 to 268.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.01
S298 (cal/mol*K) = -21.48
G298 (kcal/mol) = 70.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(158); HCOO*(17), SX(158); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 267.8 to 268.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH(7)=SX(158) 5.000e-02 0.000 64.098 STICK
318. COOH*(18) + HCOOH(7) ⇔ SX(159) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.74
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 8.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(159); COOH*(18), SX(159); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(159) 5.000e-02 0.000 17.462 STICK
319. COOH*(18) + HCOOH(7) ⇔ SX(160) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.62
S298 (cal/mol*K) = -32.20
G298 (kcal/mol) = 15.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(160); COOH*(18), SX(160); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(160) 5.000e-02 0.000 17.462 STICK
320. HCOOH(7) + CH3O*(21) ⇔ SX(161) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.30
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = 9.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(161); CH3O*(21), SX(161); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(21)=SX(161) 5.000e-02 0.000 17.462 STICK
321. HCOOH(7) + CH3O*(21) ⇔ SX(162) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(283.539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 67.77
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 75.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(162); CH3O*(21), SX(162); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(21)=SX(162) 5.000e-02 0.000 67.767 STICK
322. HCOOH(7) + CH3O2*(22) ⇔ SX(163) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.74
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 15.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(163); CH3O2*(22), SX(163); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2*(22)=SX(163) 5.000e-02 0.000 17.462 STICK
323. HCOOH(7) + CH3O2*(22) ⇔ SX(164) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(300.023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 297.9 to 300.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.20
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 81.24
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(164); CH3O2*(22), SX(164); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 297.9 to 300.0 kJ/mol to match endothermicity of reaction. HCOOH(7)+CH3O2*(22)=SX(164) 5.000e-02 0.000 71.707 STICK
324. CH3(42) + CH3O2(67) ⇔ HCOOH(7) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(3.38515e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.38
S298 (cal/mol*K) = -9.41
G298 (kcal/mol) = -93.58
! Template reaction: Disproportionation ! Flux pairs: CH3(42), CH4(24); CH3O2(67), HCOOH(7); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(42)+CH3O2(67)=HCOOH(7)+CH4(24) 3.385153e+13 -0.250 0.000
325. CH3(42) + HOCH2O(50) ⇔ HCOOH(7) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.86
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -100.79
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); CH3(42), CH4(24); ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(42)+HOCH2O(50)=HCOOH(7)+CH4(24) 4.326064e+11 0.133 0.055
326. CH2OH(44) + C2H5O2(68) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -84.57
! Template reaction: Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); C2H5O2(68), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(44)+C2H5O2(68)=CH3OH(8)+HCOOCH3(9) 4.820000e+12 0.000 0.000
327. CH2OH(44) + C2H5O2(69) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.83
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -93.06
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); CH2OH(44), CH3OH(8); ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(44)+C2H5O2(69)=CH3OH(8)+HCOOCH3(9) 9.640000e+11 0.000 0.000
328. CH3O(43) + C2H5O2(68) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.88
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -94.38
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(68), HCOOCH3(9); CH3O(43), CH3OH(8); ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(43)+C2H5O2(68)=CH3OH(8)+HCOOCH3(9) 2.410000e+13 0.000 0.000
329. CH3O(43) + C2H5O2(69) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.53
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -102.86
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); CH3O(43), CH3OH(8); ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(43)+C2H5O2(69)=CH3OH(8)+HCOOCH3(9) 4.820000e+13 0.000 0.000
330. S(165) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.09
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -107.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(165), HCOOCH3(9); S(165), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(165)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
331. S(166) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -110.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(166), HCOOCH3(9); S(166), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(166)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
332. S(167) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -151.50
S298 (cal/mol*K) = 30.30
G298 (kcal/mol) = -160.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(167), HCOOCH3(9); S(167), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(167)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
333. HCOOCH3(9) + HCOOCH3(9) ⇔ S(168) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.8-18.2-9.9-5.3
Arrhenius(A=(1.36636e-32,'m^3/(mol*s)'), n=10.9581, Ea=(368.667,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.58
S298 (cal/mol*K) = -43.73
G298 (kcal/mol) = 100.61
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOCH3(9), S(168); HCOOCH3(9), S(168); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+HCOOCH3(9)=S(168) 1.366355e-26 10.958 88.113
334. C2H3O2(47) + C2H5O2(68) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -90.12
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -88.42
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); C2H5O2(68), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O2(47)+C2H5O2(68)=HCOOCH3(9)+HCOOCH3(9) 4.820000e+12 0.000 0.000
335. C2H3O2(47) + C2H5O2(69) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.77
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -96.90
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); C2H3O2(47), HCOOCH3(9); ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O2(47)+C2H5O2(69)=HCOOCH3(9)+HCOOCH3(9) 9.640000e+11 0.000 0.000
336. CH3OCO(48) + C2H5O2(68) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -87.95
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(68), HCOOCH3(9); CH3OCO(48), HCOOCH3(9); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3OCO(48)+C2H5O2(68)=HCOOCH3(9)+HCOOCH3(9) 1.810000e+14 0.000 0.000
337. CH3OCO(48) + C2H5O2(69) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); CH3OCO(48), HCOOCH3(9); ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3OCO(48)+C2H5O2(69)=HCOOCH3(9)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
338. H*(10) + HCOOCH3(9) ⇔ SX(136) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.09
S298 (cal/mol*K) = -29.76
G298 (kcal/mol) = 10.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(136); H*(10), SX(136); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(136) 5.000e-02 0.000 17.462 STICK
339. H*(10) + HCOOCH3(9) ⇔ SX(169) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 10.16
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = 18.85
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(169); H*(10), SX(169); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(169) 5.000e-02 0.000 17.462 STICK
340. OH*(12) + HCOOCH3(9) ⇔ SX(161) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.36
S298 (cal/mol*K) = -24.84
G298 (kcal/mol) = 4.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(161); OH*(12), SX(161); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(161) 5.000e-02 0.000 17.462 STICK
341. OH*(12) + HCOOCH3(9) ⇔ SX(170) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(280.836,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 67.12
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 75.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(170); OH*(12), SX(170); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(170) 5.000e-02 0.000 67.121 STICK
342. HCO*(16) + HCOOCH3(9) ⇔ SX(171) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.73
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = 23.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(171); HCO*(16), SX(171); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+HCOOCH3(9)=SX(171) 5.000e-02 0.000 17.462 STICK
343. HCO*(16) + HCOOCH3(9) ⇔ SX(172) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.68
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = 23.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(172); HCO*(16), SX(172); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+HCOOCH3(9)=SX(172) 5.000e-02 0.000 17.462 STICK
344. HCOO*(17) + HCOOCH3(9) ⇔ SX(173) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.32
S298 (cal/mol*K) = -19.79
G298 (kcal/mol) = 19.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(173); HCOO*(17), SX(173); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOCH3(9)=SX(173) 5.000e-02 0.000 17.462 STICK
345. HCOO*(17) + HCOOCH3(9) ⇔ SX(174) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(271.221,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 64.82
S298 (cal/mol*K) = -23.47
G298 (kcal/mol) = 71.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(174); HCOO*(17), SX(174); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOCH3(9)=SX(174) 5.000e-02 0.000 64.823 STICK
346. COOH*(18) + HCOOCH3(9) ⇔ SX(175) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.55
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = 10.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(175); COOH*(18), SX(175); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(175) 5.000e-02 0.000 17.462 STICK
347. COOH*(18) + HCOOCH3(9) ⇔ SX(176) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.43
S298 (cal/mol*K) = -34.19
G298 (kcal/mol) = 16.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(176); COOH*(18), SX(176); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(176) 5.000e-02 0.000 17.462 STICK
348. CH3O*(21) + HCOOCH3(9) ⇔ SX(177) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -26.18
G298 (kcal/mol) = 10.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(177); CH3O*(21), SX(177); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(21)+HCOOCH3(9)=SX(177) 5.000e-02 0.000 17.462 STICK
349. CH3O*(21) + HCOOCH3(9) ⇔ SX(178) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(286.93,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 68.58
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 76.73
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(178); CH3O*(21), SX(178); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(21)+HCOOCH3(9)=SX(178) 5.000e-02 0.000 68.578 STICK
350. CH3O2*(22) + HCOOCH3(9) ⇔ SX(179) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.55
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 16.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(179); CH3O2*(22), SX(179); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2*(22)+HCOOCH3(9)=SX(179) 5.000e-02 0.000 17.462 STICK
351. CH3O2*(22) + HCOOCH3(9) ⇔ SX(180) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(303.033,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 301.3 to 303.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.01
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = 82.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(180); CH3O2*(22), SX(180); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 301.3 to 303.0 kJ/mol to match endothermicity of reaction. CH3O2*(22)+HCOOCH3(9)=SX(180) 5.000e-02 0.000 72.427 STICK
352. CH3(42) + C2H5O2(68) ⇔ CH4(24) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.75
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -92.78
! Template reaction: Disproportionation ! Flux pairs: CH3(42), CH4(24); C2H5O2(68), HCOOCH3(9); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(42)+C2H5O2(68)=CH4(24)+HCOOCH3(9) 1.692576e+13 -0.250 0.000
353. CH3(42) + C2H5O2(69) ⇔ CH4(24) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.40
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -101.27
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); CH3(42), CH4(24); ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(42)+C2H5O2(69)=CH4(24)+HCOOCH3(9) 4.326064e+11 0.133 0.055
356. H*(10) + CO*(14) ⇔ X(1) + CHOX(181) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+10.0+11.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(2.26,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 27 CO* + H* <=> COH* + Cu in Surface_Dissociation_Beta/training This reaction matched rate rule [*=C=O;H-*] family: Surface_Dissociation_Beta metal: None""")
H298 (kcal/mol) = 22.05
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = 22.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CHOX(181); CO*(14), CHOX(181); ! Matched reaction 27 CO* + H* <=> COH* + Cu in Surface_Dissociation_Beta/training ! This reaction matched rate rule [*=C=O;H-*] ! family: Surface_Dissociation_Beta ! metal: None H*(10)+CO*(14)=X(1)+CHOX(181) 3.799000e+21 0.000 52.117
358. H*(10) + HCO*(16) ⇔ X(1) + CH2OX(57) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+12.9+14.4+15.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(0.91,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 29 HCO* + H* <=> HCOH* + Cu in Surface_Dissociation_Beta/training This reaction matched rate rule [*-C=O;H-*] family: Surface_Dissociation_Beta metal: None""")
H298 (kcal/mol) = 17.58
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = 18.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CH2OX(57); HCO*(16), CH2OX(57); ! Matched reaction 29 HCO* + H* <=> HCOH* + Cu in Surface_Dissociation_Beta/training ! This reaction matched rate rule [*-C=O;H-*] ! family: Surface_Dissociation_Beta ! metal: None H*(10)+HCO*(16)=X(1)+CH2OX(57) 3.048000e+21 0.000 20.985
362. H*(10) + COOH*(18) ⇔ X(1) + SX(182) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.9+10.9+12.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(172.17,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 41.15
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = 42.99
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(182); COOH*(18), SX(182); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+COOH*(18)=X(1)+SX(182) 7.620000e+20 0.000 41.150
368. H*(10) + HCOOH*(19) ⇔ X(1) + CH3O2X(52) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+14.2+16.0+16.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(101.864,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 31 used for 2R-C=O;H* Exact match found for rate rule [2R-C=O;H*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 24.35
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = 22.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), CH3O2X(52); HCOOH*(19), CH3O2X(52); ! From training reaction 31 used for 2R-C=O;H* ! Exact match found for rate rule [2R-C=O;H*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW H*(10)+HCOOH*(19)=X(1)+CH3O2X(52) 3.234000e+23 0.000 24.346
374. X(1) + X(1) + CH4O2(183) ⇔ H*(10) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.41
S298 (cal/mol*K) = -31.72
G298 (kcal/mol) = 8.05
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(183), CH3O2*(22); X(1), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(183)=H*(10)+CH3O2*(22) 1.500e-02 0.000 1.195 STICK
375. X(1) + SX(184) ⇔ H*(10) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+8.7+11.0+12.2
SurfaceArrhenius(A=(4.879e+15,'m^2/(mol*s)'), n=0, Ea=(134.115,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 14 used for O-H;VacantSite Exact match found for rate rule [O-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 0.99
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 8.38
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(184), H*(10); SX(184), CH3O2*(22); ! From training reaction 14 used for O-H;VacantSite ! Exact match found for rate rule [O-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(184)=H*(10)+CH3O2*(22) 4.879000e+19 0.000 32.054
380. H*(10) + CH3OH*(23) ⇔ H2O*(13) + CH3X(35) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.56
S298 (cal/mol*K) = 7.09
G298 (kcal/mol) = -2.67
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3OH*(23), CH3X(35); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.2 to 0.0 kJ/mol. H*(10)+CH3OH*(23)=H2O*(13)+CH3X(35) 1.000000e+17 0.000 0.000
382. O2X2(185) ⇔ O*(11) + O*(11) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -49.19
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -48.61
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: O2X2(185), O*(11); O2X2(185), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation O2X2(185)=O*(11)+O*(11) 8.960000e+10 0.422 0.000
383. X(1) + O2X(186) ⇔ O*(11) + O*(11) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -100.03
S298 (cal/mol*K) = -21.88
G298 (kcal/mol) = -93.51
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: O2X(186), O*(11); O2X(186), O*(11); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+O2X(186)=O*(11)+O*(11) 3.282000e+20 0.000 57.651
384. X(1) + HO2X(187) ⇔ O*(11) + OH*(12) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.09
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -48.21
! Template reaction: Surface_Dissociation ! Flux pairs: HO2X(187), OH*(12); HO2X(187), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO2X(187)=O*(11)+OH*(12) 1.178581e+22 0.000 42.547
385. O*(11) + H2O*(13) ⇔ H*(10) + HO2X(187) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+5.1+10.1+12.6
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(287.531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.72
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = 70.65
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: H2O*(13), HO2X(187); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+H2O*(13)=H*(10)+HO2X(187) 4.782614e+24 -0.188 68.722
389. X(1) + CHO3X(188) ⇔ O*(11) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -73.97
S298 (cal/mol*K) = -12.16
G298 (kcal/mol) = -70.35
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(188), HCOO*(17); CHO3X(188), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(188)=O*(11)+HCOO*(17) 1.178581e+22 0.000 42.547
390. HO2X(187) + CO*(14) ⇔ O*(11) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.41
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -55.34
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), COOH*(18); HO2X(187), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(187)+CO*(14)=O*(11)+COOH*(18) 1.390000e+21 0.101 4.541
392. X(1) + CHO3X(104) ⇔ O*(11) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.0+9.0+11.0
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(227.705,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C=O;VacantSite Exact match found for rate rule [O-C=O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 5.73
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = 6.95
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(104), COOH*(18); CHO3X(104), O*(11); ! From training reaction 28 used for O-C=O;VacantSite ! Exact match found for rate rule [O-C=O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(104)=O*(11)+COOH*(18) 8.733000e+20 0.000 54.423
395. O*(11) + HCOOH*(19) ⇔ HO2X(187) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.5+4.6+9.7+12.2
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(291.024,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 69.56
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = 67.92
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), HCO*(16); O*(11), HO2X(187); ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=HO2X(187)+HCO*(16) 1.405000e+24 -0.101 69.556
397. O*(11) + HCOOH*(19) ⇔ H*(10) + CHO3X(104) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.15
S298 (cal/mol*K) = 2.78
G298 (kcal/mol) = 3.32
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), CHO3X(104); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=H*(10)+CHO3X(104) 2.391307e+24 -0.188 37.177
398. O*(11) + HCOOH*(19) ⇔ H*(10) + CHO3X(188) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3+2.2+8.1+11.0
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(336.346,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 80.39
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = 80.05
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), CHO3X(188); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=H*(10)+CHO3X(188) 2.391307e+24 -0.188 80.389
401. X(1) + SX(189) ⇔ O*(11) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -51.05
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -48.49
! Template reaction: Surface_Dissociation ! Flux pairs: SX(189), CH3O*(21); SX(189), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(189)=O*(11)+CH3O*(21) 1.178581e+22 0.000 42.547
402. HO2X(187) + CH2O*(20) ⇔ O*(11) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -60.91
S298 (cal/mol*K) = -17.29
G298 (kcal/mol) = -55.76
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), CH3O2*(22); HO2X(187), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HO2X(187)+CH2O*(20)=O*(11)+CH3O2*(22) 1.814000e+20 0.000 9.685
404. X(1) + SX(190) ⇔ O*(11) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -57.04
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = -56.39
! Template reaction: Surface_Dissociation ! Flux pairs: SX(190), CH3O2*(22); SX(190), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(190)=O*(11)+CH3O2*(22) 1.178581e+22 0.000 42.547
407. O*(11) + CH3OH*(23) ⇔ HO2X(187) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+4.9+9.9+12.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(285.197,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.16
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = 67.98
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), CH3X(35); O*(11), HO2X(187); ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=HO2X(187)+CH3X(35) 1.405000e+24 -0.101 68.164
409. O*(11) + CH3OH*(23) ⇔ H*(10) + SX(189) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+5.6+10.3+12.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(271.252,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 64.83
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = 65.56
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(189); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=H*(10)+SX(189) 2.391307e+24 -0.188 64.831
410. X(1) + X(1) + H2O2(32) ⇔ OH*(12) + OH*(12) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -51.05
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -39.62
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(32), OH*(12); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(32)=OH*(12)+OH*(12) 1.500e-02 0.000 1.195 STICK
411. X(1) + H2O2X(191) ⇔ OH*(12) + OH*(12) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.11
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -32.95
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H2O2X(191), OH*(12); H2O2X(191), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+H2O2X(191)=OH*(12)+OH*(12) 3.562000e+21 0.000 37.589
412. H*(10) + H2O2X(191) ⇔ OH*(12) + H2O*(13) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -114.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.74
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = -55.39
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: H2O2X(191), H2O*(13); H*(10), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -114.5 to 0.0 kJ/mol. H*(10)+H2O2X(191)=OH*(12)+H2O*(13) 2.000000e+17 0.000 0.000
413. OH*(12) + CO*(14) ⇔ X(1) + CHO2X(192) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.6+1.0+6.5+9.3
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(317.806,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 317.3 to 317.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.84
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = 77.76
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), CHO2X(192); CO*(14), CHO2X(192); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 317.3 to 317.8 kJ/mol to match endothermicity of reaction. OH*(12)+CO*(14)=X(1)+CHO2X(192) 3.799000e+21 0.000 75.957
414. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(104) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.802e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -4.34
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -2.80
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(104); CO2*(15), CHO3X(104); ! Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(104) 6.802000e+21 0.000 0.000
415. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(105) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8+2.2+7.8+10.6
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(328.933,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 78.62
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = 79.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(105); CO2*(15), CHO3X(105); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(105) 6.250000e+24 -0.475 78.617
417. OH*(12) + HCO*(16) ⇔ X(1) + SX(193) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.0-3.6+3.3+6.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(391.205,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 390.9 to 391.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.42
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 94.86
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(193); HCO*(16), SX(193); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 390.9 to 391.2 kJ/mol to match endothermicity of reaction. OH*(12)+HCO*(16)=X(1)+SX(193) 7.620000e+20 0.000 93.500
420. X(1) + X(1) + CH2O3(194) ⇔ OH*(12) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -66.81
S298 (cal/mol*K) = -44.12
G298 (kcal/mol) = -53.66
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(194), HCOO*(17); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O3(194)=OH*(12)+HCOO*(17) 1.500e-02 0.000 1.195 STICK
421. X(1) + SX(195) ⇔ OH*(12) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.26
S298 (cal/mol*K) = -10.98
G298 (kcal/mol) = -50.99
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(195), HCOO*(17); SX(195), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(195)=OH*(12)+HCOO*(17) 3.562000e+21 0.000 37.589
423. H2O2X(191) + CO*(14) ⇔ OH*(12) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [HO-OH;*=C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.43
S298 (cal/mol*K) = -4.56
G298 (kcal/mol) = -40.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO*(14), COOH*(18); H2O2X(191), OH*(12); ! Estimated using template [O-R;*=C=R] for rate rule [HO-OH;*=C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(191)+CO*(14)=OH*(12)+COOH*(18) 2.073936e+17 0.937 29.088
424. X(1) + X(1) + CH2O3(196) ⇔ OH*(12) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(58.9076,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 57.8 to 58.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.81
S298 (cal/mol*K) = -31.10
G298 (kcal/mol) = 23.08
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(196), COOH*(18); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 57.8 to 58.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O3(196)=OH*(12)+COOH*(18) 1.500e-02 0.000 14.079 STICK
425. OH*(12) + COOH*(18) ⇔ X(1) + SX(197) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.8-4.5+2.7+6.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(408.656,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 97.67
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = 99.01
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(197); COOH*(18), SX(197); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OH*(12)+COOH*(18)=X(1)+SX(197) 7.620000e+20 0.000 97.671
426. X(1) + SX(198) ⇔ OH*(12) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 26.36
S298 (cal/mol*K) = 2.04
G298 (kcal/mol) = 25.76
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(198), COOH*(18); SX(198), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(198)=OH*(12)+COOH*(18) 7.124000e+21 0.000 37.589
429. H2O2X(191) + HCO*(16) ⇔ OH*(12) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -116.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -55.58
S298 (cal/mol*K) = -9.81
G298 (kcal/mol) = -52.65
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HCO*(16), HCOOH*(19); H2O2X(191), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -116.3 to 0.0 kJ/mol. H2O2X(191)+HCO*(16)=OH*(12)+HCOOH*(19) 2.000000e+17 0.000 0.000
431. OH*(12) + HCOOH*(19) ⇔ H*(10) + SX(198) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -34.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.48
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -15.48
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HCOOH*(19), SX(198); OH*(12), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -34.5 to 0.0 kJ/mol. OH*(12)+HCOOH*(19)=H*(10)+SX(198) 1.000000e+17 0.000 0.000
432. H*(10) + SX(195) ⇔ OH*(12) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -126.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -60.67
S298 (cal/mol*K) = 0.04
G298 (kcal/mol) = -60.69
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(195), HCOOH*(19); H*(10), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -126.9 to 0.0 kJ/mol. H*(10)+SX(195)=OH*(12)+HCOOH*(19) 1.000000e+17 0.000 0.000
433. OH*(12) + HCOOH*(19) ⇔ X(1) + SX(153) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.7+16.3+16.6
SurfaceArrhenius(A=(3.401e+17,'m^2/(mol*s)'), n=0, Ea=(35.5909,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 23 used for O=C;HO* Exact match found for rate rule [O=C;HO*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 0.0 to 35.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.38
S298 (cal/mol*K) = 8.91
G298 (kcal/mol) = 5.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(153); HCOOH*(19), SX(153); ! From training reaction 23 used for O=C;HO* ! Exact match found for rate rule [O=C;HO*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 0.0 to 35.6 kJ/mol to match endothermicity of reaction. OH*(12)+HCOOH*(19)=X(1)+SX(153) 3.401000e+21 0.000 8.506
434. OH*(12) + HCOOH*(19) ⇔ X(1) + SX(154) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8+1.8+7.7+10.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(338.35,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 80.87
S298 (cal/mol*K) = 8.48
G298 (kcal/mol) = 78.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(154); HCOOH*(19), SX(154); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+HCOOH*(19)=X(1)+SX(154) 3.234000e+23 0.000 80.868
435. OH*(12) + HCOOH*(19) ⇔ O*(11) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+11.7+13.2+14.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(87.5566,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 20.93
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 20.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); OH*(12), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+HCOOH*(19)=O*(11)+CH3O2X(52) 1.814000e+20 0.000 20.927
437. OH*(12) + CH2O*(20) ⇔ X(1) + CH3O2X(51) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+5.8+10.4+12.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(262.101,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW Ea raised from 261.8 to 262.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.58
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = 66.15
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CH3O2X(51); CH2O*(20), CH3O2X(51); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 261.8 to 262.1 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O*(20)=X(1)+CH3O2X(51) 3.234000e+23 0.000 62.644
441. X(1) + X(1) + CH4O2(199) ⇔ OH*(12) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -53.75
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -42.43
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(199), CH3O*(21); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(199)=OH*(12)+CH3O*(21) 1.500e-02 0.000 1.195 STICK
442. X(1) + SX(200) ⇔ OH*(12) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.35
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -42.10
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(200), CH3O*(21); SX(200), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(200)=OH*(12)+CH3O*(21) 3.562000e+21 0.000 37.589
444. O*(11) + SX(184) ⇔ OH*(12) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+7.3+9.8+11.0
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(128.358,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.41
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 10.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); O*(11), OH*(12); ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(184)=OH*(12)+CH3O2*(22) 2.348962e+14 1.215 30.678 DUPLICATE
445. O*(11) + SX(184) ⇔ OH*(12) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.41
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 10.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); O*(11), OH*(12); ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(184)=OH*(12)+CH3O2*(22) 8.140000e+24 -0.274 52.199 DUPLICATE
446. X(1) + X(1) + CH4O3(201) ⇔ OH*(12) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -57.93
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = -47.97
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O3(201), CH3O2*(22); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O3(201)=OH*(12)+CH3O2*(22) 1.500e-02 0.000 1.195 STICK
447. X(1) + SX(202) ⇔ OH*(12) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = -47.63
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(202), CH3O2*(22); SX(202), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(202)=OH*(12)+CH3O2*(22) 3.562000e+21 0.000 37.589
448. H2O2X(191) + CH2O*(20) ⇔ OH*(12) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;HO-OH] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -46.93
S298 (cal/mol*K) = -21.59
G298 (kcal/mol) = -40.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), CH3O2*(22); H2O2X(191), OH*(12); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;HO-OH] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O2X(191)+CH2O*(20)=OH*(12)+CH3O2*(22) 6.761273e+13 1.181 22.574
451. H2O2X(191) + CH3X(35) ⇔ OH*(12) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -113.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.18
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -52.72
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3X(35), CH3OH*(23); H2O2X(191), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.4 to 0.0 kJ/mol. H2O2X(191)+CH3X(35)=OH*(12)+CH3OH*(23) 2.000000e+17 0.000 0.000
453. OH*(12) + CH3OH*(23) ⇔ H*(10) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+13.0+13.1+13.2
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(9.80325,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from 6.9 to 9.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.28
S298 (cal/mol*K) = 20.37
G298 (kcal/mol) = -2.79
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3OH*(23), SX(184); OH*(12), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 6.9 to 9.8 kJ/mol to match endothermicity of reaction. OH*(12)+CH3OH*(23)=H*(10)+SX(184) 3.000000e+17 0.000 2.343
454. H*(10) + SX(200) ⇔ OH*(12) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -136.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -65.13
S298 (cal/mol*K) = -20.02
G298 (kcal/mol) = -59.17
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(200), CH3OH*(23); H*(10), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -136.3 to 0.0 kJ/mol. H*(10)+SX(200)=OH*(12)+CH3OH*(23) 1.000000e+17 0.000 0.000
455. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(104) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.7+10.6+11.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.29
S298 (cal/mol*K) = -17.97
G298 (kcal/mol) = 19.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), CHO3X(104); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(104) 1.352255e+14 1.181 22.574
456. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(105) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.2-7.6-0.3+3.4
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(406.869,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 97.24
S298 (cal/mol*K) = -15.97
G298 (kcal/mol) = 102.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), CHO3X(105); H2O*(13), H*(10); ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(105) 1.352255e+14 1.181 97.244
457. H*(10) + SX(195) ⇔ H2O*(13) + HCOO*(17) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -152.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.88
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = -73.43
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(195), HCOO*(17); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -152.5 to 0.0 kJ/mol. H*(10)+SX(195)=H2O*(13)+HCOO*(17) 1.000000e+17 0.000 0.000
458. H2O*(13) + COOH*(18) ⇔ H*(10) + SX(198) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -16.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.74
S298 (cal/mol*K) = -14.84
G298 (kcal/mol) = -3.31
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COOH*(18), SX(198); H2O*(13), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -16.2 to 0.0 kJ/mol. H2O*(13)+COOH*(18)=H*(10)+SX(198) 2.000000e+17 0.000 0.000
459. H2O*(13) + HCOOH*(19) ⇔ OH*(12) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+4.0+7.3+9.0
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(179.8,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 42.97
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = 44.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); H2O*(13), OH*(12); ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOOH*(19)=OH*(12)+CH3O2X(52) 6.761273e+13 1.181 42.973
460. H2O*(13) + HCOOH*(19) ⇔ H*(10) + SX(153) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+7.5+9.6+10.8
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(112.995,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.01
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 28.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(153); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOOH*(19)=H*(10)+SX(153) 6.761273e+13 1.181 27.006
461. H2O*(13) + HCOOH*(19) ⇔ H*(10) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.5-8.4-0.9+2.9
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(416.286,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 99.49
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = 100.78
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(154); H2O*(13), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+HCOOH*(19)=H*(10)+SX(154) 6.761273e+13 1.181 99.495
463. H2O*(13) + CH2O*(20) ⇔ H*(10) + CH3O2X(51) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-4.4+1.7+4.9
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(339.754,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 81.20
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = 88.60
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), CH3O2X(51); H2O*(13), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CH2O*(20)=H*(10)+CH3O2X(51) 6.761273e+13 1.181 81.203
464. H*(10) + SX(200) ⇔ H2O*(13) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -146.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -69.98
S298 (cal/mol*K) = -18.26
G298 (kcal/mol) = -64.54
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(200), CH3O*(21); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -146.4 to 0.0 kJ/mol. H*(10)+SX(200)=H2O*(13)+CH3O*(21) 1.000000e+17 0.000 0.000
465. OH*(12) + SX(184) ⇔ H2O*(13) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.63
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -14.06
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3O2*(22); OH*(12), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.9 to 0.0 kJ/mol. OH*(12)+SX(184)=H2O*(13)+CH3O2*(22) 2.000000e+17 0.000 0.000
466. H*(10) + SX(202) ⇔ H2O*(13) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -155.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -74.16
S298 (cal/mol*K) = -13.69
G298 (kcal/mol) = -70.08
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(202), CH3O2*(22); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -155.1 to 0.0 kJ/mol. H*(10)+SX(202)=H2O*(13)+CH3O2*(22) 1.000000e+17 0.000 0.000
467. X(1) + X(1) + C2O2(203) ⇔ CO*(14) + CO*(14) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -105.22
S298 (cal/mol*K) = -72.20
G298 (kcal/mol) = -83.71
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2O2(203), CO*(14); X(1), CO*(14); X(1), CO*(14); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+C2O2(203)=CO*(14)+CO*(14) 1.000e-02 0.000 10.000 STICK
468. SX(204) ⇔ CO*(14) + CO*(14) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -88.84
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -88.46
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(204), CO*(14); SX(204), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(204)=CO*(14)+CO*(14) 8.960000e+10 0.422 0.000
469. X(1) + C2O2X(205) ⇔ CO*(14) + CO*(14) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+3.9+8.1+10.2
SurfaceArrhenius(A=(3.282e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = -97.29
S298 (cal/mol*K) = -51.72
G298 (kcal/mol) = -81.87
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2O2X(205), CO*(14); C2O2X(205), CO*(14); ! Estimated using an average for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW X(1)+C2O2X(205)=CO*(14)+CO*(14) 3.282000e+20 0.000 57.651
470. X(1) + SX(206) ⇔ CO*(14) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.36
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -17.09
! Template reaction: Surface_Dissociation ! Flux pairs: SX(206), HCO*(16); SX(206), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(206)=CO*(14)+HCO*(16) 7.359755e+22 -0.106 6.489
471. CO*(14) + HCO*(16) ⇔ X(1) + SX(207) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.7-13.6-3.2+2.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(596.011,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 142.45
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = 154.65
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(207); CO*(14), SX(207); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+HCO*(16)=X(1)+SX(207) 3.799000e+21 0.000 142.450
472. O*(11) + SX(206) ⇔ CO*(14) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -27.99
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = -24.99
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), HCOO*(17); SX(206), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(206)=CO*(14)+HCOO*(17) 3.298000e+21 0.000 0.000
474. X(1) + SX(107) ⇔ CO*(14) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.17
S298 (cal/mol*K) = -21.28
G298 (kcal/mol) = -31.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(107), HCOO*(17); SX(107), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(107)=CO*(14)+HCOO*(17) 1.460000e+24 -0.213 12.978
475. CO*(14) + HCOO*(17) ⇔ X(1) + SX(208) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.3+0.7+6.3+9.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(324.081,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 77.46
S298 (cal/mol*K) = 17.60
G298 (kcal/mol) = 72.21
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(208); CO*(14), SX(208); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+HCOO*(17)=X(1)+SX(208) 3.799000e+21 0.000 77.457
477. X(1) + SX(209) ⇔ CO*(14) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.52
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -7.37
! Template reaction: Surface_Dissociation ! Flux pairs: SX(209), COOH*(18); SX(209), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(209)=CO*(14)+COOH*(18) 7.359755e+22 -0.106 6.489
478. CO*(14) + COOH*(18) ⇔ X(1) + SX(210) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.8-15.6-4.5+1.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(635.287,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 151.84
S298 (cal/mol*K) = -18.26
G298 (kcal/mol) = 157.28
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(210); CO*(14), SX(210); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+COOH*(18)=X(1)+SX(210) 3.799000e+21 0.000 151.837
479. CO*(14) + HCOOH*(19) ⇔ OH*(12) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+7.6+10.5+12.0
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(158.259,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 37.82
S298 (cal/mol*K) = 3.46
G298 (kcal/mol) = 36.79
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(206); CO*(14), OH*(12); ! Estimated using template [O-R;*=C=R] for rate rule [O-C=R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+HCOOH*(19)=OH*(12)+SX(206) 1.036968e+17 0.937 37.825
483. CO*(14) + HCOOH*(19) ⇔ H*(10) + SX(209) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.40
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 17.64
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(209); CO*(14), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+HCOOH*(19)=H*(10)+SX(209) 1.036968e+17 0.937 29.088
484. CO*(14) + HCOOH*(19) ⇔ H*(10) + SX(107) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+6.0+9.5+11.2
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(187.515,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW Ea raised from 186.5 to 187.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.59
S298 (cal/mol*K) = 10.26
G298 (kcal/mol) = 41.53
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(107); CO*(14), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW ! Ea raised from 186.5 to 187.5 kJ/mol to match endothermicity of reaction. CO*(14)+HCOOH*(19)=H*(10)+SX(107) 1.036968e+17 0.937 44.817
486. CO*(14) + CH2O*(20) ⇔ H*(10) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.91
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = 16.08
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(206); CO*(14), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH2O*(20)=H*(10)+SX(206) 2.073936e+17 0.937 29.088
487. CO*(14) + CH3O*(21) ⇔ O*(11) + SX(211) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = 4.74
G298 (kcal/mol) = -12.23
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(21), O*(11); CO*(14), SX(211); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+CH3O*(21)=O*(11)+SX(211) 1.390000e+21 0.101 4.541
489. X(1) + SX(60) ⇔ CO*(14) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.32
S298 (cal/mol*K) = -12.34
G298 (kcal/mol) = -10.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(60), CH3O*(21); SX(60), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(60)=CO*(14)+CH3O*(21) 1.460000e+24 -0.213 12.978
490. CO*(14) + CH3O*(21) ⇔ X(1) + SX(212) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+3.1+7.9+10.3
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(277.783,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 66.39
S298 (cal/mol*K) = 14.29
G298 (kcal/mol) = 62.13
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(212); CO*(14), SX(212); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3O*(21)=X(1)+SX(212) 3.799000e+21 0.000 66.392
491. O*(11) + SX(213) ⇔ CO*(14) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.11
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -2.15
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH3O2*(22); SX(213), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(213)=CO*(14)+CH3O2*(22) 3.298000e+21 0.000 0.000
494. X(1) + SX(214) ⇔ CO*(14) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -17.20
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -16.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(214), CH3O2*(22); SX(214), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(214)=CO*(14)+CH3O2*(22) 1.460000e+24 -0.213 12.978
495. CO*(14) + CH3O2*(22) ⇔ X(1) + SX(215) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2+2.2+7.3+9.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(294.324,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 292.1 to 294.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 69.82
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 68.05
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(215); CO*(14), SX(215); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 292.1 to 294.3 kJ/mol to match endothermicity of reaction. CO*(14)+CH3O2*(22)=X(1)+SX(215) 3.799000e+21 0.000 70.345
496. CO*(14) + CH3OH*(23) ⇔ OH*(12) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.38
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = 6.94
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(211); CO*(14), OH*(12); ! Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=OH*(12)+SX(211) 1.036968e+17 0.937 29.088
498. CO*(14) + CH3OH*(23) ⇔ COOH*(18) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.75
S298 (cal/mol*K) = 0.36
G298 (kcal/mol) = 12.64
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), COOH*(18); CO*(14), CH3X(35); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=COOH*(18)+CH3X(35) 1.036968e+17 0.937 29.088
500. CO*(14) + CH3OH*(23) ⇔ H*(10) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.80
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = 9.85
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(213); CO*(14), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=H*(10)+SX(213) 3.110904e+17 0.937 29.088
501. CO*(14) + CH3OH*(23) ⇔ H*(10) + SX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 28.10
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = 27.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(60); CO*(14), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=H*(10)+SX(60) 1.036968e+17 0.937 29.088
502. CO2*(15) + HCO*(16) ⇔ X(1) + SX(106) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+10.5+13.0+14.3
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(145.658,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 34.81
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = 35.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(106); CO2*(15), SX(106); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+SX(106) 1.243000e+22 0.000 34.813
503. CO2*(15) + HCO*(16) ⇔ X(1) + SX(107) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+11.7+14.2+15.4
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(147.519,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 35.26
S298 (cal/mol*K) = 0.18
G298 (kcal/mol) = 35.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(107); CO2*(15), SX(107); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+SX(107) 6.250000e+24 -0.475 35.258
504. CO2*(15) + HCOO*(17) ⇔ X(1) + SX(108) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+12.8+14.6+15.6
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(107.443,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 25.68
S298 (cal/mol*K) = 8.28
G298 (kcal/mol) = 23.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(108); CO2*(15), SX(108); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+SX(108) 2.325841e+22 0.000 25.679
505. CO2*(15) + HCOO*(17) ⇔ X(1) + SX(109) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+6.6+10.8+12.9
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(243.703,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 58.25
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = 57.79
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(109); CO2*(15), SX(109); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+SX(109) 6.250000e+24 -0.475 58.247
506. CO2*(15) + HCOO*(17) ⇔ O*(11) + SX(106) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+6.8+10.1+11.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(185.934,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 44.44
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = 43.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOO*(17), SX(106); CO2*(15), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HCOO*(17)=O*(11)+SX(106) 3.628000e+20 0.000 44.439
507. CO2*(15) + HCOO*(17) ⇔ O*(11) + SX(107) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+6.8+10.0+11.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(187.795,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 44.88
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = 43.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOO*(17), SX(107); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HCOO*(17)=O*(11)+SX(107) 3.628000e+20 0.000 44.884
508. CO2*(15) + COOH*(18) ⇔ X(1) + SX(110) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+13.2+14.8+15.7
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(93.5342,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 22.36
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = 23.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(110); CO2*(15), SX(110); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(110) 1.243000e+22 0.000 22.355
509. CO2*(15) + COOH*(18) ⇔ X(1) + SX(111) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 28.01
S298 (cal/mol*K) = -1.37
G298 (kcal/mol) = 28.42
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(111); CO2*(15), SX(111); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(111) 6.250000e+24 -0.475 28.011
510. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(104) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.98
S298 (cal/mol*K) = -11.23
G298 (kcal/mol) = 4.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: COOH*(18), CHO3X(104); CO2*(15), CO*(14); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(104) 3.628000e+20 0.000 9.685
511. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(105) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.1-1.8+4.3+7.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(351.189,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 83.94
S298 (cal/mol*K) = -9.23
G298 (kcal/mol) = 86.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: COOH*(18), CHO3X(105); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(105) 3.628000e+20 0.000 83.936
512. CO2*(15) + HCOOH*(19) ⇔ OH*(12) + SX(106) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7+1.5+5.7+7.8
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(227.086,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 54.27
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = 55.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(106); CO2*(15), OH*(12); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=OH*(12)+SX(106) 6.761273e+13 1.181 54.275
514. CO2*(15) + HCOOH*(19) ⇔ HCO*(16) + CHO3X(104) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.13
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = 16.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CHO3X(104); CO2*(15), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=HCO*(16)+CHO3X(104) 6.761273e+13 1.181 22.574
516. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(110) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+6.3+8.9+10.2
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(134.888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 32.24
S298 (cal/mol*K) = -5.96
G298 (kcal/mol) = 34.02
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(110); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=H*(10)+SX(110) 6.761273e+13 1.181 32.239
517. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(108) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.4+8.9+10.2
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(134.288,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 32.10
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = 32.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(108); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=H*(10)+SX(108) 6.761273e+13 1.181 32.096
518. CO2*(15) + HCOOH*(19) ⇔ OH*(12) + SX(107) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9+1.4+5.6+7.7
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(228.948,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 54.72
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = 54.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(107); CO2*(15), OH*(12); ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=OH*(12)+SX(107) 6.761273e+13 1.181 54.720
520. CO2*(15) + HCOOH*(19) ⇔ HCO*(16) + CHO3X(105) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.9-8.1-0.7+3.0
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(410.362,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 98.08
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = 99.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CHO3X(105); CO2*(15), HCO*(16); ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=HCO*(16)+CHO3X(105) 6.761273e+13 1.181 98.079
522. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(111) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+5.1+8.1+9.6
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(158.55,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 37.89
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = 38.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(111); CO2*(15), H*(10); ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+HCOOH*(19)=H*(10)+SX(111) 6.761273e+13 1.181 37.894
523. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(109) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5-0.9+4.1+6.6
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(272.498,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 270.5 to 272.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.66
S298 (cal/mol*K) = -9.49
G298 (kcal/mol) = 67.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(109); CO2*(15), H*(10); ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 270.5 to 272.5 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=H*(10)+SX(109) 6.761273e+13 1.181 65.129
525. CO2*(15) + CH2O*(20) ⇔ H*(10) + SX(106) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+7.3+9.6+10.8
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(122.827,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 29.36
S298 (cal/mol*K) = -18.11
G298 (kcal/mol) = 34.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(106); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(20)=H*(10)+SX(106) 1.352255e+14 1.181 29.356
527. CO2*(15) + CH2O*(20) ⇔ H*(10) + SX(107) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+7.2+9.5+10.8
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(124.689,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 29.80
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 34.20
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(107); CH2O*(20), H*(10); ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(20)=H*(10)+SX(107) 1.352255e+14 1.181 29.801
528. CO2*(15) + CH3O*(21) ⇔ X(1) + SX(112) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.28
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = 2.30
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(112); CO2*(15), SX(112); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(21)=X(1)+SX(112) 2.325841e+22 0.000 11.530
529. CO2*(15) + CH3O*(21) ⇔ X(1) + SX(113) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+5.8+10.3+12.5
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(259.412,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 62.00
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = 62.70
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(113); CO2*(15), SX(113); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(21)=X(1)+SX(113) 6.250000e+24 -0.475 62.001
530. CO2*(15) + CH3O*(21) ⇔ O*(11) + SX(216) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -2.96
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -0.90
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(216); CH3O*(21), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(21)=O*(11)+SX(216) 3.628000e+20 0.000 9.685
531. CO2*(15) + CH3O*(21) ⇔ O*(11) + SX(60) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+12.0+13.5+14.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(88.0104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 21.04
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = 21.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(60); CH3O*(21), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(21)=O*(11)+SX(60) 3.628000e+20 0.000 21.035
532. CO2*(15) + CH3O2*(22) ⇔ X(1) + SX(114) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 4.71
S298 (cal/mol*K) = -11.77
G298 (kcal/mol) = 8.22
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(114); CO2*(15), SX(114); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2*(22)=X(1)+SX(114) 2.325841e+22 0.000 11.530
533. CO2*(15) + CH3O2*(22) ⇔ X(1) + SX(115) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+5.0+9.7+12.0
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(275.497,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 273.8 to 275.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.43
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = 68.62
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(115); CO2*(15), SX(115); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 273.8 to 275.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(22)=X(1)+SX(115) 6.250000e+24 -0.475 65.845
534. CO2*(15) + CH3O2*(22) ⇔ O*(11) + SX(217) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.72
S298 (cal/mol*K) = -11.64
G298 (kcal/mol) = 11.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O2*(22), SX(217); CO2*(15), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2*(22)=O*(11)+SX(217) 3.628000e+20 0.000 9.685
535. CO2*(15) + CH3O2*(22) ⇔ O*(11) + SX(214) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+11.3+13.0+13.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(101.078,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 100.1 to 101.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = -14.08
G298 (kcal/mol) = 28.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O2*(22), SX(214); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 100.1 to 101.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(22)=O*(11)+SX(214) 3.628000e+20 0.000 24.158
536. CO2*(15) + CH3OH*(23) ⇔ OH*(12) + SX(216) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.24
S298 (cal/mol*K) = -13.54
G298 (kcal/mol) = 18.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(216); CH3OH*(23), OH*(12); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=OH*(12)+SX(216) 6.761273e+13 1.181 22.574
538. CO2*(15) + CH3OH*(23) ⇔ CHO3X(104) + CH3X(35) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 13.73
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = 16.97
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), CHO3X(104); CH3OH*(23), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=CHO3X(104)+CH3X(35) 6.761273e+13 1.181 22.574
540. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(217) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+8.9+10.8+11.7
SurfaceArrhenius(A=(2.02838e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.41
S298 (cal/mol*K) = -11.65
G298 (kcal/mol) = 18.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(217); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(217) 2.028382e+14 1.181 22.574
541. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(112) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.06
S298 (cal/mol*K) = -14.48
G298 (kcal/mol) = 19.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(112); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(112) 6.761273e+13 1.181 22.574
542. CO2*(15) + CH3OH*(23) ⇔ OH*(12) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+5.0+8.0+9.5
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(159.97,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 38.23
S298 (cal/mol*K) = -9.61
G298 (kcal/mol) = 41.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(60); CH3OH*(23), OH*(12); ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=OH*(12)+SX(60) 6.761273e+13 1.181 38.234
544. CO2*(15) + CH3OH*(23) ⇔ CHO3X(105) + CH3X(35) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.2-7.8-0.5+3.2
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(404.535,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 96.69
S298 (cal/mol*K) = -8.88
G298 (kcal/mol) = 99.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), CHO3X(105); CH3OH*(23), CH3X(35); ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=CHO3X(105)+CH3X(35) 6.761273e+13 1.181 96.686
546. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(214) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+6.9+9.5+10.8
SurfaceArrhenius(A=(2.02838e+10,'m^2/(mol*s)'), n=1.18055, Ea=(132.258,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.61
S298 (cal/mol*K) = -14.09
G298 (kcal/mol) = 35.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(214); CH3OH*(23), H*(10); ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(214) 2.028382e+14 1.181 31.610
547. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(113) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.1-3.2+2.5+5.4
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(317.064,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 75.78
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = 79.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(113); CH3OH*(23), H*(10); ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(23)=H*(10)+SX(113) 6.761273e+13 1.181 75.780
548. X(1) + X(1) + C2H2O2(70) ⇔ HCO*(16) + HCO*(16) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.52
S298 (cal/mol*K) = -30.96
G298 (kcal/mol) = -23.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O2(70), HCO*(16); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O2(70)=HCO*(16)+HCO*(16) 1.500e-02 0.000 1.195 STICK
549. HCO*(16) + HCO*(16) ⇔ X(1) + SX(218) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+4.8+8.8+10.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(231.161,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 56.41
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(218); HCO*(16), SX(218); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+HCO*(16)=X(1)+SX(218) 7.620000e+20 0.000 55.249
550. X(1) + SX(219) ⇔ HCO*(16) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -19.62
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -16.63
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(219), HCO*(16); SX(219), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(219)=HCO*(16)+HCO*(16) 3.562000e+21 0.000 37.589
551. O*(11) + SX(219) ⇔ HCO*(16) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.25
S298 (cal/mol*K) = -15.83
G298 (kcal/mol) = -24.53
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(219), HCOO*(17); O*(11), HCO*(16); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(219)=HCO*(16)+HCOO*(17) 2.810000e+24 -0.101 22.156
552. X(1) + X(1) + C2H2O3(71) ⇔ HCO*(16) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -23.45
S298 (cal/mol*K) = -46.08
G298 (kcal/mol) = -9.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(71), HCOO*(17); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(71)=HCO*(16)+HCOO*(17) 1.500e-02 0.000 1.195 STICK
553. HCO*(16) + HCOO*(17) ⇔ X(1) + SX(220) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.4-2.8+3.8+7.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(375.969,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 89.86
S298 (cal/mol*K) = 2.10
G298 (kcal/mol) = 89.23
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(220); HCO*(16), SX(220); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+HCOO*(17)=X(1)+SX(220) 7.620000e+20 0.000 89.859
554. X(1) + SX(221) ⇔ HCO*(16) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.90
S298 (cal/mol*K) = -12.94
G298 (kcal/mol) = -7.04
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(221), HCOO*(17); SX(221), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(221)=HCO*(16)+HCOO*(17) 7.124000e+21 0.000 37.589
557. X(1) + X(1) + C2H2O3(72) ⇔ HCO*(16) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.89
S298 (cal/mol*K) = -32.08
G298 (kcal/mol) = -11.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(72), COOH*(18); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(72)=HCO*(16)+COOH*(18) 1.500e-02 0.000 1.195 STICK
558. HCO*(16) + COOH*(18) ⇔ X(1) + SX(222) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+6.3+9.8+11.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(202.071,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 48.30
S298 (cal/mol*K) = -5.67
G298 (kcal/mol) = 49.99
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(222); HCO*(16), SX(222); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+COOH*(18)=X(1)+SX(222) 7.620000e+20 0.000 48.296
559. HCO*(16) + COOH*(18) ⇔ X(1) + SX(223) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+7.7+10.7+12.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(176.655,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 42.22
S298 (cal/mol*K) = -10.49
G298 (kcal/mol) = 45.35
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(223); COOH*(18), SX(223); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+COOH*(18)=X(1)+SX(223) 7.620000e+20 0.000 42.221
560. X(1) + SX(224) ⇔ HCO*(16) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -7.99
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = -4.66
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(224), COOH*(18); SX(224), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(224)=HCO*(16)+COOH*(18) 3.562000e+21 0.000 37.589
561. OH*(12) + SX(219) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -81.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -39.09
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -36.34
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), HCOOH*(19); OH*(12), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -81.8 to 0.0 kJ/mol. OH*(12)+SX(219)=HCO*(16)+HCOOH*(19) 2.000000e+17 0.000 0.000
564. H*(10) + SX(224) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -37.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.87
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -14.94
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(224), HCOOH*(19); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.4 to 0.0 kJ/mol. H*(10)+SX(224)=HCO*(16)+HCOOH*(19) 1.000000e+17 0.000 0.000
565. H*(10) + SX(221) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.32
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -16.74
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(221), HCOOH*(19); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.2 to 0.0 kJ/mol. H*(10)+SX(221)=HCO*(16)+HCOOH*(19) 2.000000e+17 0.000 0.000
566. HCO*(16) + HCOOH*(19) ⇔ X(1) + SX(155) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+12.5+14.5+15.5
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(115.27,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 114.9 to 115.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.47
S298 (cal/mol*K) = 7.51
G298 (kcal/mol) = 25.23
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(155); HCOOH*(19), SX(155); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 114.9 to 115.3 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH*(19)=X(1)+SX(155) 3.061600e+22 0.000 27.550
567. HCO*(16) + HCOOH*(19) ⇔ X(1) + SX(156) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+13.9+15.8+16.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(107.535,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 106.3 to 107.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.42
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = 24.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(156); HCOOH*(19), SX(156); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 106.3 to 107.5 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH*(19)=X(1)+SX(156) 3.234000e+23 0.000 25.701
568. HCO*(16) + HCOOH*(19) ⇔ CO*(14) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+11.9+13.3+14.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(84.0453,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 20.09
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = 20.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); HCO*(16), CO*(14); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+HCOOH*(19)=CO*(14)+CH3O2X(52) 1.814000e+20 0.000 20.087
569. H*(10) + SX(219) ⇔ HCO*(16) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -29.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.17
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = -15.63
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), CH2O*(20); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.6 to 0.0 kJ/mol. H*(10)+SX(219)=HCO*(16)+CH2O*(20) 2.000000e+17 0.000 0.000
570. HCO*(16) + CH2O*(20) ⇔ X(1) + SX(131) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 14.30
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = 20.29
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(131); CH2O*(20), SX(131); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(20)=X(1)+SX(131) 3.061600e+22 0.000 15.681
571. HCO*(16) + CH2O*(20) ⇔ X(1) + SX(59) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -9.20
S298 (cal/mol*K) = -20.55
G298 (kcal/mol) = -3.07
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(59); CH2O*(20), SX(59); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(20)=X(1)+SX(59) 3.234000e+23 0.000 18.910
573. O*(11) + SX(225) ⇔ HCO*(16) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.35
S298 (cal/mol*K) = -26.38
G298 (kcal/mol) = 8.21
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), CH3O*(21); O*(11), HCO*(16); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(225)=HCO*(16)+CH3O*(21) 1.405000e+24 -0.101 22.156
574. HCO*(16) + CH3O*(21) ⇔ X(1) + SX(226) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.0-4.0+2.9+6.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(400.726,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 95.78
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 96.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(226); HCO*(16), SX(226); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3O*(21)=X(1)+SX(226) 7.620000e+20 0.000 95.776
575. X(1) + SX(62) ⇔ HCO*(16) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 12.34
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = 14.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(62), CH3O*(21); SX(62), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(62)=HCO*(16)+CH3O*(21) 3.562000e+21 0.000 37.589
577. O*(11) + SX(227) ⇔ HCO*(16) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.30
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -4.53
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), CH3O2*(22); O*(11), HCO*(16); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(227)=HCO*(16)+CH3O2*(22) 1.405000e+24 -0.101 22.156
578. CO*(14) + SX(184) ⇔ HCO*(16) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 40 used for O-R;*=C=R Exact match found for rate rule [O-R;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.25
S298 (cal/mol*K) = -18.25
G298 (kcal/mol) = 10.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); CO*(14), HCO*(16); ! From training reaction 40 used for O-R;*=C=R ! Exact match found for rate rule [O-R;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(184)=HCO*(16)+CH3O2*(22) 2.073936e+17 0.937 29.088
579. X(1) + X(1) + C2H4O3(95) ⇔ HCO*(16) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.48
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 5.69
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(95), CH3O2*(22); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(95)=HCO*(16)+CH3O2*(22) 7.500e-03 0.000 1.195 STICK
580. HCO*(16) + CH3O2*(22) ⇔ X(1) + SX(228) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.7-4.4+2.7+6.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(407.611,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 406.0 to 407.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.05
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = 100.06
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(228); HCO*(16), SX(228); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 406.0 to 407.6 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O2*(22)=X(1)+SX(228) 7.620000e+20 0.000 97.421
581. X(1) + SX(229) ⇔ HCO*(16) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -0.08
S298 (cal/mol*K) = -20.50
G298 (kcal/mol) = 6.03
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(229), CH3O2*(22); SX(229), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(229)=HCO*(16)+CH3O2*(22) 3.562000e+21 0.000 37.589
584. OH*(12) + SX(225) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -35.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.85
S298 (cal/mol*K) = -19.75
G298 (kcal/mol) = -10.96
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), CH3OH*(23); OH*(12), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.2 to 0.0 kJ/mol. OH*(12)+SX(225)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
586. HCOOH*(19) + CH3X(35) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.6+12.7+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(8.37661,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from 2.9 to 8.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.39
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = -0.06
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HCOOH*(19), CH3OH*(23); CH3X(35), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 2.9 to 8.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3X(35)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 2.002
588. H*(10) + SX(227) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -23.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.00
S298 (cal/mol*K) = 4.15
G298 (kcal/mol) = -12.23
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), CH3OH*(23); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -23.0 to 0.0 kJ/mol. H*(10)+SX(227)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
589. H*(10) + SX(62) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -3.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.44
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = -2.60
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), CH3OH*(23); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -3.0 to 0.0 kJ/mol. H*(10)+SX(62)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
590. O*(11) + SX(221) ⇔ HCOO*(17) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+7.3+9.8+11.0
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(128.358,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.53
S298 (cal/mol*K) = -18.72
G298 (kcal/mol) = -14.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(221), HCOO*(17); O*(11), HCOO*(17); ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(221)=HCOO*(17)+HCOO*(17) 2.348962e+14 1.215 30.678
591. X(1) + X(1) + C2H2O4(93) ⇔ HCOO*(17) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -46.44
S298 (cal/mol*K) = -48.82
G298 (kcal/mol) = -31.89
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(93), HCOO*(17); X(1), HCOO*(17); X(1), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O4(93)=HCOO*(17)+HCOO*(17) 1.500e-02 0.000 1.195 STICK
592. X(1) + SX(230) ⇔ HCOO*(17) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -33.89
S298 (cal/mol*K) = -15.68
G298 (kcal/mol) = -29.22
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(230), HCOO*(17); SX(230), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(230)=HCOO*(17)+HCOO*(17) 3.562000e+21 0.000 37.589
593. CO*(14) + SX(195) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -59.58
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -58.11
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(195), HCOO*(17); CO*(14), COOH*(18); ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(195)=COOH*(18)+HCOO*(17) 1.036968e+17 0.937 29.088
594. O*(11) + SX(224) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.62
S298 (cal/mol*K) = -16.95
G298 (kcal/mol) = -12.56
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(224), HCOO*(17); O*(11), COOH*(18); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(224)=COOH*(18)+HCOO*(17) 1.405000e+24 -0.101 22.156
595. X(1) + X(1) + C2H2O4(94) ⇔ COOH*(18) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -16.20
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -2.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(94), HCOO*(17); X(1), COOH*(18); X(1), COOH*(18); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O4(94)=COOH*(18)+HCOO*(17) 7.500e-03 0.000 1.195 STICK
596. COOH*(18) + HCOO*(17) ⇔ X(1) + SX(231) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.9-3.5+3.3+6.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(390.646,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 93.37
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = 93.76
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(231); COOH*(18), SX(231); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+HCOO*(17)=X(1)+SX(231) 7.620000e+20 0.000 93.367
597. X(1) + SX(232) ⇔ COOH*(18) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -3.65
S298 (cal/mol*K) = -12.78
G298 (kcal/mol) = 0.16
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(232), COOH*(18); SX(232), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(232)=COOH*(18)+HCOO*(17) 3.562000e+21 0.000 37.589
600. OH*(12) + SX(221) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -63.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -30.36
S298 (cal/mol*K) = -12.12
G298 (kcal/mol) = -26.75
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(221), HCOOH*(19); OH*(12), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -63.5 to 0.0 kJ/mol. OH*(12)+SX(221)=HCOO*(17)+HCOOH*(19) 2.000000e+17 0.000 0.000
601. HCO*(16) + SX(195) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -154.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -73.72
S298 (cal/mol*K) = -10.16
G298 (kcal/mol) = -70.69
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(195), HCOOH*(19); HCO*(16), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -154.2 to 0.0 kJ/mol. HCO*(16)+SX(195)=HCOO*(17)+HCOOH*(19) 1.000000e+17 0.000 0.000
603. H*(10) + SX(232) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -28.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.54
S298 (cal/mol*K) = -11.47
G298 (kcal/mol) = -10.12
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(232), HCOOH*(19); H*(10), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.3 to 0.0 kJ/mol. H*(10)+SX(232)=HCOO*(17)+HCOOH*(19) 1.000000e+17 0.000 0.000
604. H*(10) + SX(230) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -84.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -38.92
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(230), HCOOH*(19); H*(10), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -84.3 to 0.0 kJ/mol. H*(10)+SX(230)=HCOO*(17)+HCOOH*(19) 2.000000e+17 0.000 0.000
605. HCOO*(17) + HCOOH*(19) ⇔ X(1) + SX(157) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+12.8+14.7+15.6
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(105.409,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 104.8 to 105.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.06
S298 (cal/mol*K) = 15.34
G298 (kcal/mol) = 20.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(157); HCOOH*(19), SX(157); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 104.8 to 105.4 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=X(1)+SX(157) 2.176000e+22 0.000 25.193
606. HCOO*(17) + HCOOH*(19) ⇔ X(1) + SX(158) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0+2.8+8.3+11.1
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(320.611,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 320.3 to 320.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 76.56
S298 (cal/mol*K) = 11.66
G298 (kcal/mol) = 73.09
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(158); HCOOH*(19), SX(158); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 320.3 to 320.6 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=X(1)+SX(158) 3.234000e+23 0.000 76.628
607. HCOO*(17) + HCOOH*(19) ⇔ O*(11) + SX(155) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+8.2+10.9+12.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(155.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.10
S298 (cal/mol*K) = 13.29
G298 (kcal/mol) = 33.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(155); HCOO*(17), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+HCOOH*(19)=O*(11)+SX(155) 1.814000e+20 0.000 37.098
608. HCOO*(17) + HCOOH*(19) ⇔ O*(11) + SX(156) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+8.6+11.2+12.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(146.625,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 35.04
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = 32.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(156); HCOO*(17), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+HCOOH*(19)=O*(11)+SX(156) 1.814000e+20 0.000 35.044
609. H*(10) + SX(221) ⇔ HCOO*(17) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.44
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -6.04
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(221), HCOO*(17); H*(10), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.4 to 0.0 kJ/mol. H*(10)+SX(221)=HCOO*(17)+CH2O*(20) 2.000000e+17 0.000 0.000
610. HCOO*(17) + CH2O*(20) ⇔ X(1) + SX(132) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+17.2+17.5+17.7
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(22.711,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 5.43
S298 (cal/mol*K) = -6.01
G298 (kcal/mol) = 7.22
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(132); CH2O*(20), SX(132); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(20)=X(1)+SX(132) 2.176000e+22 0.000 5.428
611. HCOO*(17) + CH2O*(20) ⇔ X(1) + SX(133) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0+6.7+11.0+13.1
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(244.533,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 58.44
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = 59.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(133); CH2O*(20), SX(133); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(20)=X(1)+SX(133) 3.234000e+23 0.000 58.445
612. HCOO*(17) + CH2O*(20) ⇔ O*(11) + SX(131) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.0+12.8+13.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(100.106,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 23.93
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = 28.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOO*(17), SX(131); CH2O*(20), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(20)=O*(11)+SX(131) 1.814000e+20 0.000 23.926
613. HCOO*(17) + CH2O*(20) ⇔ O*(11) + SX(59) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.43
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 4.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOO*(17), SX(59); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(20)=O*(11)+SX(59) 1.814000e+20 0.000 9.685
614. HCOO*(17) + CH3O*(21) ⇔ O*(11) + SX(62) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(2.356e+16,'m^2/(mol*s)'), n=0, Ea=(1.24,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-C-3R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = -2.71
S298 (cal/mol*K) = 12.94
G298 (kcal/mol) = -6.57
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOO*(17), SX(62); CH3O*(21), O*(11); ! Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-C-3R;*=O] ! family: Surface_Abstraction_vdW ! metal: None HCOO*(17)+CH3O*(21)=O*(11)+SX(62) 2.356000e+20 0.000 28.595 DUPLICATE
615. HCOO*(17) + CH3O*(21) ⇔ O*(11) + SX(62) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.1+12.2+13.2
SurfaceArrhenius(A=(2.356e+16,'m^2/(mol*s)'), n=0, Ea=(1.24,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training This reaction matched rate rule [O-C=R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = -2.71
S298 (cal/mol*K) = 12.94
G298 (kcal/mol) = -6.57
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOO*(17), SX(62); CH3O*(21), O*(11); ! Matched reaction 46 CH3O* + HCOO_5* <=> HCOOCH3* + O* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [O-C=R;*=O] ! family: Surface_Abstraction_vdW ! metal: None HCOO*(17)+CH3O*(21)=O*(11)+SX(62) 2.356000e+20 0.000 28.595 DUPLICATE
616. X(1) + X(1) + S(125) ⇔ HCOO*(17) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -50.19
S298 (cal/mol*K) = -44.93
G298 (kcal/mol) = -36.80
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(125), HCOO*(17); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(125)=HCOO*(17)+CH3O*(21) 1.500e-02 0.000 1.195 STICK
617. X(1) + SX(233) ⇔ HCOO*(17) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -47.79
S298 (cal/mol*K) = -38.01
G298 (kcal/mol) = -36.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(233), CH3O*(21); SX(233), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(233)=HCOO*(17)+CH3O*(21) 3.562000e+21 0.000 37.589
619. O*(11) + SX(229) ⇔ HCOO*(17) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+7.0+9.5+10.7
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(128.358,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.71
S298 (cal/mol*K) = -26.28
G298 (kcal/mol) = -1.87
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(229), CH3O2*(22); O*(11), HCOO*(17); ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(229)=HCOO*(17)+CH3O2*(22) 1.174481e+14 1.215 30.678 DUPLICATE
620. O*(11) + SX(229) ⇔ HCOO*(17) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+7.0+9.5+10.7
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(128.358,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 46 used for O-C=R;*=O Exact match found for rate rule [O-C=R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.71
S298 (cal/mol*K) = -26.28
G298 (kcal/mol) = -1.87
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(229), CH3O2*(22); O*(11), HCOO*(17); ! From training reaction 46 used for O-C=R;*=O ! Exact match found for rate rule [O-C=R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(229)=HCOO*(17)+CH3O2*(22) 1.174481e+14 1.215 30.678 DUPLICATE
621. X(1) + X(1) + S(144) ⇔ HCOO*(17) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -53.62
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -42.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(144), CH3O2*(22); X(1), HCOO*(17); X(1), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(144)=HCOO*(17)+CH3O2*(22) 1.500e-02 0.000 1.195 STICK
622. X(1) + SX(234) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.22
S298 (cal/mol*K) = -29.67
G298 (kcal/mol) = -42.38
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(234), CH3O2*(22); SX(234), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(234)=HCOO*(17)+CH3O2*(22) 3.562000e+21 0.000 37.589
623. CO2*(15) + SX(184) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.7+10.6+11.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 2.34
S298 (cal/mol*K) = -39.36
G298 (kcal/mol) = 14.07
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(184), CH3O2*(22); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(184)=HCOO*(17)+CH3O2*(22) 1.352255e+14 1.181 22.574
624. CH2O*(20) + SX(195) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -21.94
G298 (kcal/mol) = -58.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(195), CH3O2*(22); CH2O*(20), HCOO*(17); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(195)=HCOO*(17)+CH3O2*(22) 3.380637e+13 1.181 22.574
626. OH*(12) + SX(62) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -30.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.49
S298 (cal/mol*K) = -6.31
G298 (kcal/mol) = -12.61
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), HCOO*(17); OH*(12), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -30.3 to 0.0 kJ/mol. OH*(12)+SX(62)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
628. SX(195) + CH3X(35) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -151.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.33
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -70.76
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(195), HCOO*(17); CH3X(35), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -151.3 to 0.0 kJ/mol. SX(195)+CH3X(35)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
630. H*(10) + SX(229) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.40
S298 (cal/mol*K) = -26.27
G298 (kcal/mol) = -9.57
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(229), HCOO*(17); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.4 to 0.0 kJ/mol. H*(10)+SX(229)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
631. H*(10) + SX(233) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -128.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -61.57
S298 (cal/mol*K) = -26.96
G298 (kcal/mol) = -53.54
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(233), HCOO*(17); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -128.8 to 0.0 kJ/mol. H*(10)+SX(233)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
632. CO*(14) + SX(198) ⇔ COOH*(18) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.05
S298 (cal/mol*K) = 8.11
G298 (kcal/mol) = 18.63
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(198), COOH*(18); CO*(14), COOH*(18); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(198)=COOH*(18)+COOH*(18) 2.073936e+17 0.937 29.088
633. X(1) + X(1) + S(235) ⇔ COOH*(18) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -8.43
S298 (cal/mol*K) = -29.22
G298 (kcal/mol) = 0.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(235), COOH*(18); X(1), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(235)=COOH*(18)+COOH*(18) 1.500e-02 0.000 1.195 STICK
634. COOH*(18) + COOH*(18) ⇔ X(1) + SX(236) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+9.2+11.8+13.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(146.331,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 34.97
S298 (cal/mol*K) = -12.04
G298 (kcal/mol) = 38.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(236); COOH*(18), SX(236); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+COOH*(18)=X(1)+SX(236) 7.620000e+20 0.000 34.974
635. X(1) + SX(237) ⇔ COOH*(18) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.12
S298 (cal/mol*K) = 3.92
G298 (kcal/mol) = 2.95
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(237), COOH*(18); SX(237), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(237)=COOH*(18)+COOH*(18) 3.562000e+21 0.000 37.589
636. OH*(12) + SX(224) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -57.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -27.45
S298 (cal/mol*K) = -10.34
G298 (kcal/mol) = -24.37
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(224), HCOOH*(19); OH*(12), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -57.4 to 0.0 kJ/mol. OH*(12)+SX(224)=COOH*(18)+HCOOH*(19) 1.000000e+17 0.000 0.000
637. COOH*(18) + HCOOH*(19) ⇔ HCO*(16) + SX(198) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -14.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.90
S298 (cal/mol*K) = -2.86
G298 (kcal/mol) = -6.05
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HCOOH*(19), SX(198); COOH*(18), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.4 to 0.0 kJ/mol. COOH*(18)+HCOOH*(19)=HCO*(16)+SX(198) 1.000000e+17 0.000 0.000
638. H*(10) + SX(237) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.77
S298 (cal/mol*K) = 5.23
G298 (kcal/mol) = -7.32
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(237), HCOOH*(19); H*(10), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.1 to 0.0 kJ/mol. H*(10)+SX(237)=COOH*(18)+HCOOH*(19) 2.000000e+17 0.000 0.000
639. H*(10) + SX(232) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -21.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.07
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = -9.55
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(232), HCOOH*(19); H*(10), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -21.1 to 0.0 kJ/mol. H*(10)+SX(232)=COOH*(18)+HCOOH*(19) 1.000000e+17 0.000 0.000
640. COOH*(18) + HCOOH*(19) ⇔ X(1) + SX(159) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = 5.83
G298 (kcal/mol) = 11.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(159); HCOOH*(19), SX(159); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+HCOOH*(19)=X(1)+SX(159) 3.061600e+22 0.000 15.681
641. COOH*(18) + HCOOH*(19) ⇔ X(1) + SX(160) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 18.17
S298 (cal/mol*K) = 0.94
G298 (kcal/mol) = 17.89
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(160); HCOOH*(19), SX(160); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+HCOOH*(19)=X(1)+SX(160) 3.234000e+23 0.000 18.910
642. COOH*(18) + HCOOH*(19) ⇔ CO*(14) + SX(153) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+13.3+14.3+14.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(57.3151,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 13.70
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = 12.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(153); COOH*(18), CO*(14); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+HCOOH*(19)=CO*(14)+SX(153) 1.814000e+20 0.000 13.699
643. COOH*(18) + HCOOH*(19) ⇔ CO*(14) + SX(154) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.4-2.6+3.7+6.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(360.606,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 86.19
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = 85.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(154); COOH*(18), CO*(14); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+HCOOH*(19)=CO*(14)+SX(154) 1.814000e+20 0.000 86.187
644. H*(10) + SX(224) ⇔ COOH*(18) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -5.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.53
S298 (cal/mol*K) = 3.77
G298 (kcal/mol) = -3.66
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(224), COOH*(18); H*(10), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -5.3 to 0.0 kJ/mol. H*(10)+SX(224)=COOH*(18)+CH2O*(20) 1.000000e+17 0.000 0.000
645. COOH*(18) + CH2O*(20) ⇔ X(1) + SX(134) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 2.75
S298 (cal/mol*K) = -18.98
G298 (kcal/mol) = 8.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(134); CH2O*(20), SX(134); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(20)=X(1)+SX(134) 3.061600e+22 0.000 15.681
646. COOH*(18) + CH2O*(20) ⇔ X(1) + SX(135) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -15.89
S298 (cal/mol*K) = -22.81
G298 (kcal/mol) = -9.09
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(135); CH2O*(20), SX(135); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(20)=X(1)+SX(135) 3.234000e+23 0.000 18.910
647. COOH*(18) + CH2O*(20) ⇔ CO*(14) + CH3O2X(51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(284.075,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.90
S298 (cal/mol*K) = -18.08
G298 (kcal/mol) = 73.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: COOH*(18), CH3O2X(51); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+CH2O*(20)=CO*(14)+CH3O2X(51) 1.814000e+20 0.000 67.895
648. O*(11) + SX(238) ⇔ COOH*(18) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.15
S298 (cal/mol*K) = -24.36
G298 (kcal/mol) = 22.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(238), COOH*(18); O*(11), CH3O*(21); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(238)=COOH*(18)+CH3O*(21) 1.405000e+24 -0.101 22.156
649. CO*(14) + SX(200) ⇔ COOH*(18) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -56.67
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = -49.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(200), COOH*(18); CO*(14), CH3O*(21); ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(200)=COOH*(18)+CH3O*(21) 1.036968e+17 0.937 29.088
650. X(1) + X(1) + S(239) ⇔ COOH*(18) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(35.5873,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 34.3 to 35.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.20
S298 (cal/mol*K) = -34.21
G298 (kcal/mol) = 18.40
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(239), COOH*(18); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 34.3 to 35.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(239)=COOH*(18)+CH3O*(21) 7.500e-03 0.000 8.506 STICK
651. COOH*(18) + CH3O*(21) ⇔ X(1) + SX(240) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.6-4.3+2.7+6.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(406.354,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 97.12
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = 98.67
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(240); COOH*(18), SX(240); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH3O*(21)=X(1)+SX(240) 7.620000e+20 0.000 97.121
652. X(1) + SX(241) ⇔ COOH*(18) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 19.29
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = 20.89
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(241), CH3O*(21); SX(241), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(241)=COOH*(18)+CH3O*(21) 3.562000e+21 0.000 37.589
654. O*(11) + SX(242) ⇔ COOH*(18) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.55
S298 (cal/mol*K) = 2.30
G298 (kcal/mol) = 7.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(242), CH3O2*(22); O*(11), COOH*(18); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(242)=COOH*(18)+CH3O2*(22) 1.405000e+24 -0.101 22.156
655. CO*(14) + SX(202) ⇔ COOH*(18) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.85
S298 (cal/mol*K) = -20.42
G298 (kcal/mol) = -54.76
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(202), CH3O2*(22); CO*(14), COOH*(18); ! Estimated using template [O-R;*=C=R] for rate rule [O-O;*=C=R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(202)=COOH*(18)+CH3O2*(22) 1.036968e+17 0.937 29.088
656. X(1) + X(1) + S(243) ⇔ COOH*(18) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(19.9504,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 4.77
S298 (cal/mol*K) = -25.87
G298 (kcal/mol) = 12.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(243), CH3O2*(22); X(1), COOH*(18); X(1), COOH*(18); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(243)=COOH*(18)+CH3O2*(22) 7.500e-03 0.000 4.768 STICK
657. COOH*(18) + CH3O2*(22) ⇔ X(1) + SX(244) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-5.1+2.2+5.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(420.775,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 420.7 to 420.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.55
S298 (cal/mol*K) = -13.54
G298 (kcal/mol) = 104.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(244); COOH*(18), SX(244); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 420.7 to 420.8 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O2*(22)=X(1)+SX(244) 7.620000e+20 0.000 100.568
658. X(1) + SX(245) ⇔ COOH*(18) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 7.17
S298 (cal/mol*K) = -18.95
G298 (kcal/mol) = 12.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(245), CH3O2*(22); SX(245), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(245)=COOH*(18)+CH3O2*(22) 3.562000e+21 0.000 37.589
659. CO2*(15) + SX(184) ⇔ COOH*(18) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.7+10.6+11.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 12 used for CO2;O-R Exact match found for rate rule [CO2;O-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.81
S298 (cal/mol*K) = -29.64
G298 (kcal/mol) = 14.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(184), CH3O2*(22); CO2*(15), COOH*(18); ! From training reaction 12 used for CO2;O-R ! Exact match found for rate rule [CO2;O-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(184)=COOH*(18)+CH3O2*(22) 1.352255e+14 1.181 22.574
660. CH2O*(20) + SX(198) ⇔ COOH*(18) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.55
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = 18.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(198), CH3O2*(22); CH2O*(20), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(198)=COOH*(18)+CH3O2*(22) 6.761273e+13 1.181 22.574
662. COOH*(18) + CH3OH*(23) ⇔ OH*(12) + SX(238) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+12.8+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(4.28668,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 2.05
S298 (cal/mol*K) = 17.73
G298 (kcal/mol) = -3.24
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COOH*(18), SX(238); CH3OH*(23), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW COOH*(18)+CH3OH*(23)=OH*(12)+SX(238) 1.000000e+17 0.000 1.025
664. COOH*(18) + CH3OH*(23) ⇔ SX(198) + CH3X(35) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -17.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.30
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -5.99
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COOH*(18), SX(198); CH3OH*(23), CH3X(35); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.4 to 0.0 kJ/mol. COOH*(18)+CH3OH*(23)=SX(198)+CH3X(35) 1.000000e+17 0.000 0.000
666. COOH*(18) + CH3OH*(23) ⇔ H*(10) + SX(242) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.85
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = -0.16
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COOH*(18), SX(242); CH3OH*(23), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.8 to 0.0 kJ/mol. COOH*(18)+CH3OH*(23)=H*(10)+SX(242) 3.000000e+17 0.000 0.000
667. COOH*(18) + CH3OH*(23) ⇔ H*(10) + SX(241) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.51
S298 (cal/mol*K) = -5.67
G298 (kcal/mol) = -3.82
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COOH*(18), SX(241); CH3OH*(23), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.5 to 0.0 kJ/mol. COOH*(18)+CH3OH*(23)=H*(10)+SX(241) 1.000000e+17 0.000 0.000
668. HCOOH*(19) + HCOOH*(19) ⇔ OH*(12) + SX(155) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+2.8+6.4+8.3
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(196.372,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 46.93
S298 (cal/mol*K) = 6.68
G298 (kcal/mol) = 44.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(155); HCOOH*(19), OH*(12); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=OH*(12)+SX(155) 3.380637e+13 1.181 46.934
669. HCOOH*(19) + HCOOH*(19) ⇔ HCO*(16) + SX(153) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+7.0+9.2+10.4
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(116.488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.84
S298 (cal/mol*K) = 8.09
G298 (kcal/mol) = 25.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(153); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=HCO*(16)+SX(153) 3.380637e+13 1.181 27.841
670. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(159) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+7.9+9.8+10.8
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(98.8356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 97.0 to 98.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.18
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = 21.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(159); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 97.0 to 98.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(159) 3.380637e+13 1.181 23.622
671. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(157) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.1+8.6+9.9
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(134.247,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 131.7 to 134.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.47
S298 (cal/mol*K) = 4.31
G298 (kcal/mol) = 30.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(157); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 131.7 to 134.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(157) 3.380637e+13 1.181 32.086
672. HCOOH*(19) + HCOOH*(19) ⇔ OH*(12) + SX(156) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.0+3.2+6.7+8.5
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(188.292,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 187.8 to 188.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.88
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 44.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(156); HCOOH*(19), OH*(12); ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 187.8 to 188.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=OH*(12)+SX(156) 3.380637e+13 1.181 45.003
673. HCOOH*(19) + HCOOH*(19) ⇔ HCOO*(17) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+6.3+8.8+10.1
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(128.709,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 30.76
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = 32.03
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); HCOOH*(19), HCOO*(17); ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=HCOO*(17)+CH3O2X(52) 3.380637e+13 1.181 30.762
674. HCOOH*(19) + HCOOH*(19) ⇔ HCO*(16) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-8.9-1.3+2.5
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(419.779,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 100.33
S298 (cal/mol*K) = 7.65
G298 (kcal/mol) = 98.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(154); HCOOH*(19), HCO*(16); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+HCOOH*(19)=HCO*(16)+SX(154) 3.380637e+13 1.181 100.330
675. HCOOH*(19) + HCOOH*(19) ⇔ COOH*(18) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+5.6+8.3+9.7
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(143.365,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 family: Surface_Dual_Adsorption_vdW Ea raised from 143.2 to 143.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.23
S298 (cal/mol*K) = 5.48
G298 (kcal/mol) = 32.60
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); HCOOH*(19), COOH*(18); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 143.2 to 143.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=COOH*(18)+CH3O2X(52) 3.380637e+13 1.181 34.265
676. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(160) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.8+9.1+10.3
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(119.404,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 117.4 to 119.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.05
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = 28.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(160); HCOOH*(19), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 117.4 to 119.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(160) 3.380637e+13 1.181 28.538
677. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(158) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.8-5.2+1.1+4.3
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(349.449,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 347.2 to 349.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.98
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = 82.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(158); HCOOH*(19), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 347.2 to 349.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(158) 3.380637e+13 1.181 83.520
679. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(155) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 22.02
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = 24.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(155); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(155) 6.761273e+13 1.181 22.574
680. CH2O*(20) + HCOOH*(19) ⇔ HCO*(16) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.89
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = 21.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH2O*(20), HCO*(16); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=HCO*(16)+CH3O2X(52) 6.761273e+13 1.181 22.574
681. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(156) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.96
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = 23.67
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(156); CH2O*(20), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(156) 6.761273e+13 1.181 22.574
682. CH2O*(20) + HCOOH*(19) ⇔ OH*(12) + SX(131) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+5.7+8.4+9.7
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(141.259,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 33.76
S298 (cal/mol*K) = -20.91
G298 (kcal/mol) = 39.99
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(131); CH2O*(20), OH*(12); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=OH*(12)+SX(131) 3.380637e+13 1.181 33.762
683. CH2O*(20) + HCOOH*(19) ⇔ OH*(12) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 10.27
S298 (cal/mol*K) = -21.37
G298 (kcal/mol) = 16.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(59); CH2O*(20), OH*(12); ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=OH*(12)+SX(59) 3.380637e+13 1.181 22.574
686. CH2O*(20) + HCOOH*(19) ⇔ HCO*(16) + CH3O2X(51) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.1-4.9+1.3+4.5
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(343.247,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 82.04
S298 (cal/mol*K) = -12.83
G298 (kcal/mol) = 85.86
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(51); CH2O*(20), HCO*(16); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=HCO*(16)+CH3O2X(51) 3.380637e+13 1.181 82.038
688. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(134) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 12.64
S298 (cal/mol*K) = -20.28
G298 (kcal/mol) = 18.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(134); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(134) 3.380637e+13 1.181 22.574
689. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(135) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.00
S298 (cal/mol*K) = -24.12
G298 (kcal/mol) = 1.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(135); CH2O*(20), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(135) 3.380637e+13 1.181 22.574
690. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(132) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 11.84
S298 (cal/mol*K) = -17.04
G298 (kcal/mol) = 16.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(132); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(132) 3.380637e+13 1.181 22.574
691. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(133) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8-1.2+3.8+6.3
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(273.356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW Ea raised from 271.4 to 273.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.86
S298 (cal/mol*K) = -16.19
G298 (kcal/mol) = 69.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(133); CH2O*(20), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 271.4 to 273.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(133) 3.380637e+13 1.181 65.334
692. OH*(12) + SX(62) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -14.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.12
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -5.24
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), HCOOH*(19); OH*(12), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.9 to 0.0 kJ/mol. OH*(12)+SX(62)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
693. HCO*(16) + SX(200) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -148.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -70.82
S298 (cal/mol*K) = -30.24
G298 (kcal/mol) = -61.80
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(200), HCOOH*(19); HCO*(16), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -148.1 to 0.0 kJ/mol. HCO*(16)+SX(200)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
694. HCOOH*(19) + CH3O*(21) ⇔ H*(10) + SX(241) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -19.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.41
S298 (cal/mol*K) = 4.07
G298 (kcal/mol) = -10.62
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HCOOH*(19), SX(241); CH3O*(21), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.7 to 0.0 kJ/mol. HCOOH*(19)+CH3O*(21)=H*(10)+SX(241) 1.000000e+17 0.000 0.000
695. H*(10) + SX(233) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -113.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.21
S298 (cal/mol*K) = -26.98
G298 (kcal/mol) = -46.17
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(233), HCOOH*(19); H*(10), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.4 to 0.0 kJ/mol. H*(10)+SX(233)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
696. HCOOH*(19) + CH3O*(21) ⇔ X(1) + SX(161) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+15.1+16.2+16.7
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(62.1472,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 14.85
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 11.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(161); HCOOH*(19), SX(161); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O*(21)=X(1)+SX(161) 2.176000e+22 0.000 14.854
697. HCOOH*(19) + CH3O*(21) ⇔ X(1) + SX(162) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.6+2.0+7.8+10.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(336.048,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 80.32
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = 78.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(162); HCOOH*(19), SX(162); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O*(21)=X(1)+SX(162) 3.234000e+23 0.000 80.317
698. HCOOH*(19) + CH3O*(21) ⇔ O*(11) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.63
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = -0.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(246); CH3O*(21), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O*(21)=O*(11)+SX(246) 1.814000e+20 0.000 9.685
699. HCOOH*(19) + CH3O*(21) ⇔ O*(11) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+10.8+12.6+13.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(104.428,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 24.96
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = 24.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(169); CH3O*(21), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O*(21)=O*(11)+SX(169) 1.814000e+20 0.000 24.959
700. OH*(12) + SX(229) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -40.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.54
S298 (cal/mol*K) = -19.67
G298 (kcal/mol) = -13.68
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(229), CH3O2*(22); OH*(12), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -40.9 to 0.0 kJ/mol. OH*(12)+SX(229)=HCOOH*(19)+CH3O2*(22) 1.000000e+17 0.000 0.000
701. HCOO*(17) + SX(184) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.42
S298 (cal/mol*K) = -13.78
G298 (kcal/mol) = -1.32
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3O2*(22); HCOO*(17), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.3 to 0.0 kJ/mol. HCOO*(17)+SX(184)=HCOOH*(19)+CH3O2*(22) 2.000000e+17 0.000 0.000
702. HCO*(16) + SX(202) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -156.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -74.99
S298 (cal/mol*K) = -25.67
G298 (kcal/mol) = -67.34
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(202), CH3O2*(22); HCO*(16), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -156.9 to 0.0 kJ/mol. HCO*(16)+SX(202)=HCOOH*(19)+CH3O2*(22) 1.000000e+17 0.000 0.000
703. COOH*(18) + SX(184) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -18.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.89
S298 (cal/mol*K) = -23.50
G298 (kcal/mol) = -1.89
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3O2*(22); COOH*(18), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -18.6 to 0.0 kJ/mol. COOH*(18)+SX(184)=HCOOH*(19)+CH3O2*(22) 2.000000e+17 0.000 0.000
704. HCOOH*(19) + CH3O2*(22) ⇔ H*(10) + SX(245) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+12.3+12.5+12.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(14.3395,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from 5.7 to 14.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.72
S298 (cal/mol*K) = 17.65
G298 (kcal/mol) = -2.54
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3O2*(22), SX(245); HCOOH*(19), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 5.7 to 14.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=H*(10)+SX(245) 1.000000e+17 0.000 3.427
705. H*(10) + SX(234) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -120.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -57.64
S298 (cal/mol*K) = -18.65
G298 (kcal/mol) = -52.08
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(234), CH3O2*(22); H*(10), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -120.6 to 0.0 kJ/mol. H*(10)+SX(234)=HCOOH*(19)+CH3O2*(22) 1.000000e+17 0.000 0.000
706. HCOOH*(19) + CH3O2*(22) ⇔ X(1) + SX(163) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+14.2+15.6+16.3
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(79.225,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 76.5 to 79.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.29
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = 17.69
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(163); HCOOH*(19), SX(163); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 76.5 to 79.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=X(1)+SX(163) 2.176000e+22 0.000 18.935
707. HCOOH*(19) + CH3O2*(22) ⇔ X(1) + SX(164) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.3+1.1+7.2+10.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(352.448,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 350.4 to 352.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.75
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = 83.92
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(164); HCOOH*(19), SX(164); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 350.4 to 352.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=X(1)+SX(164) 3.234000e+23 0.000 84.237
708. HCOOH*(19) + CH3O2*(22) ⇔ O*(11) + SX(247) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+13.6+14.5+14.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(51.0608,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 50.0 to 51.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.95
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = 11.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O2*(22), SX(247); HCOOH*(19), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 50.0 to 51.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=O*(11)+SX(247) 1.814000e+20 0.000 12.204
709. HCOOH*(19) + CH3O2*(22) ⇔ O*(11) + SX(248) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+10.0+12.1+13.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(120.008,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 118.3 to 120.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.27
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = 29.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O2*(22), SX(248); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 118.3 to 120.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=O*(11)+SX(248) 1.814000e+20 0.000 28.683
710. HCOOH*(19) + CH3OH*(23) ⇔ OH*(12) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.83
S298 (cal/mol*K) = -1.46
G298 (kcal/mol) = 18.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(246); CH3OH*(23), OH*(12); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=OH*(12)+SX(246) 3.380637e+13 1.181 22.574
712. HCOOH*(19) + CH3OH*(23) ⇔ CH3X(35) + SX(153) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+7.3+9.4+10.5
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(110.661,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 26.45
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = 25.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(153); CH3OH*(23), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3X(35)+SX(153) 3.380637e+13 1.181 26.449
714. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(247) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.6+10.5+11.4
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.64
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 19.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(247); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(247) 1.014191e+14 1.181 22.574
715. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(161) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.8+9.1+10.3
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(119.799,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.63
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = 28.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(161); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(161) 3.380637e+13 1.181 28.633
716. HCOOH*(19) + CH3OH*(23) ⇔ OH*(12) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+3.9+7.1+8.8
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(176.387,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 42.16
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = 43.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(169); CH3OH*(23), OH*(12); ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=OH*(12)+SX(169) 3.380637e+13 1.181 42.158
717. HCOOH*(19) + CH3OH*(23) ⇔ CH3O*(21) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+4.7+7.7+9.3
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(159.516,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 38.13
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = 39.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH3OH*(23), CH3O*(21); ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3O*(21)+CH3O2X(52) 3.380637e+13 1.181 38.125
718. HCOOH*(19) + CH3OH*(23) ⇔ CH3X(35) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.5-8.6-1.1+2.6
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(413.952,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 98.94
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = 98.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(154); CH3OH*(23), CH3X(35); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3X(35)+SX(154) 3.380637e+13 1.181 98.937
719. HCOOH*(19) + CH3OH*(23) ⇔ CH3OX(49) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+8.2+10.2+11.2
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(102.27,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 24.44
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = 25.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH3OH*(23), CH3OX(49); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=CH3OX(49)+CH3O2X(52) 1.014191e+14 1.181 24.443
720. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(248) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+5.7+8.5+10.0
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(150.487,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 35.97
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 37.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(248); CH3OH*(23), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(248) 1.014191e+14 1.181 35.967
721. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(162) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-7.5-0.4+3.1
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(393.7,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 94.10
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = 95.07
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(162); CH3OH*(23), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH3OH*(23)=H*(10)+SX(162) 3.380637e+13 1.181 94.096
722. CH2O*(20) + CH2O*(20) ⇔ H*(10) + SX(131) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 8.84
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = 19.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), SX(131); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH2O*(20)=H*(10)+SX(131) 6.761273e+13 1.181 22.574
724. CH2O*(20) + CH2O*(20) ⇔ H*(10) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.65
S298 (cal/mol*K) = -35.49
G298 (kcal/mol) = -4.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), SX(59); CH2O*(20), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH2O*(20)=H*(10)+SX(59) 6.761273e+13 1.181 22.574
725. CH2O*(20) + CH3O*(21) ⇔ H*(10) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -37.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.79
S298 (cal/mol*K) = -7.78
G298 (kcal/mol) = -15.47
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3O*(21), SX(62); CH2O*(20), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.2 to 0.0 kJ/mol. CH2O*(20)+CH3O*(21)=H*(10)+SX(62) 2.000000e+17 0.000 0.000
726. CH2O*(20) + CH3O*(21) ⇔ X(1) + SX(136) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(0.13,'eV/molecule'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [O=C;O*] family: Surface_Addition_Single_vdW metal: None""")
H298 (kcal/mol) = -4.61
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = -2.01
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(136); CH2O*(20), SX(136); ! Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [O=C;O*] ! family: Surface_Addition_Single_vdW ! metal: None CH2O*(20)+CH3O*(21)=X(1)+SX(136) 2.176000e+22 0.000 2.998
727. CH2O*(20) + CH3O*(21) ⇔ X(1) + SX(137) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+5.4+10.1+12.5
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(269.29,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 64.36
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = 67.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(137); CH2O*(20), SX(137); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O*(21)=X(1)+SX(137) 3.234000e+23 0.000 64.362
728. CH2O*(20) + CH3O*(21) ⇔ O*(11) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -12.30
S298 (cal/mol*K) = -19.42
G298 (kcal/mol) = -6.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O*(21), SX(249); CH2O*(20), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O*(21)=O*(11)+SX(249) 1.814000e+20 0.000 9.685
729. CH2O*(20) + CH3O*(21) ⇔ O*(11) + SX(250) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -12.97
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = -7.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O*(21), SX(250); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O*(21)=O*(11)+SX(250) 1.814000e+20 0.000 9.685
730. CH2O*(20) + CH3O2*(22) ⇔ HCO*(16) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.45
S298 (cal/mol*K) = 9.86
G298 (kcal/mol) = -9.39
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3O2*(22), SX(184); CH2O*(20), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.5 to 0.0 kJ/mol. CH2O*(20)+CH3O2*(22)=HCO*(16)+SX(184) 2.000000e+17 0.000 0.000
731. CH2O*(20) + CH3O2*(22) ⇔ H*(10) + SX(229) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.38
S298 (cal/mol*K) = 5.56
G298 (kcal/mol) = -7.03
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3O2*(22), SX(229); CH2O*(20), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.2 to 0.0 kJ/mol. CH2O*(20)+CH3O2*(22)=H*(10)+SX(229) 2.000000e+17 0.000 0.000
732. CH2O*(20) + CH3O2*(22) ⇔ X(1) + SX(138) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = -19.36
G298 (kcal/mol) = 4.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(138); CH2O*(20), SX(138); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O2*(22)=X(1)+SX(138) 2.176000e+22 0.000 2.998
733. CH2O*(20) + CH3O2*(22) ⇔ X(1) + SX(139) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+5.1+9.9+12.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(276.354,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 274.6 to 276.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.63
S298 (cal/mol*K) = -17.39
G298 (kcal/mol) = 70.81
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(139); CH2O*(20), SX(139); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 274.6 to 276.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3O2*(22)=X(1)+SX(139) 3.234000e+23 0.000 66.050
734. CH2O*(20) + CH3O2*(22) ⇔ O*(11) + SX(251) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.29
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = 8.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O2*(22), SX(251); CH2O*(20), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O2*(22)=O*(11)+SX(251) 1.814000e+20 0.000 9.685
735. CH2O*(20) + CH3O2*(22) ⇔ O*(11) + SX(252) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.64
S298 (cal/mol*K) = -26.72
G298 (kcal/mol) = 0.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O2*(22), SX(252); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O2*(22)=O*(11)+SX(252) 1.814000e+20 0.000 9.685
736. CH2O*(20) + CH3OH*(23) ⇔ OH*(12) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 4.89
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = 12.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), SX(249); CH2O*(20), OH*(12); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=OH*(12)+SX(249) 3.380637e+13 1.181 22.574
738. CH2O*(20) + CH3OH*(23) ⇔ CH3X(35) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.25
S298 (cal/mol*K) = -16.67
G298 (kcal/mol) = 12.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), CH3O2*(22); CH2O*(20), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3X(35)+CH3O2*(22) 3.380637e+13 1.181 22.574
740. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(251) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.6+10.5+11.4
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 7.98
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 16.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), SX(251); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(251) 1.014191e+14 1.181 22.574
741. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 9.17
S298 (cal/mol*K) = -19.76
G298 (kcal/mol) = 15.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), SX(136); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(136) 3.380637e+13 1.181 22.574
742. CH2O*(20) + CH3OH*(23) ⇔ OH*(12) + SX(250) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 4.23
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = 12.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), SX(250); CH2O*(20), OH*(12); ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=OH*(12)+SX(250) 3.380637e+13 1.181 22.574
744. CH2O*(20) + CH3OH*(23) ⇔ CH3X(35) + CH3O2X(51) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-4.6+1.5+4.6
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(337.42,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 80.65
S298 (cal/mol*K) = -17.72
G298 (kcal/mol) = 85.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), CH3O2X(51); CH2O*(20), CH3X(35); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=CH3X(35)+CH3O2X(51) 3.380637e+13 1.181 80.645
746. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(252) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.6+10.5+11.4
SurfaceArrhenius(A=(1.01419e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 0.05
S298 (cal/mol*K) = -26.73
G298 (kcal/mol) = 8.02
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), SX(252); CH2O*(20), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(252) 1.014191e+14 1.181 22.574
747. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(137) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.4-4.0+1.9+4.9
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(326.942,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 78.14
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = 84.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), SX(137); CH2O*(20), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(137) 3.380637e+13 1.181 78.141
748. O*(11) + DMEX(253) ⇔ CH3O*(21) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+7.3+9.8+11.0
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(128.358,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.47
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = 14.23
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: DMEX(253), CH3O*(21); O*(11), CH3O*(21); ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+DMEX(253)=CH3O*(21)+CH3O*(21) 2.348962e+14 1.215 30.678
749. X(1) + X(1) + S(254) ⇔ CH3O*(21) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -56.11
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -44.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(254), CH3O*(21); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(254)=CH3O*(21)+CH3O*(21) 1.500e-02 0.000 1.195 STICK
750. X(1) + SX(255) ⇔ CH3O*(21) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.71
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -43.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(255), CH3O*(21); SX(255), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(255)=CH3O*(21)+CH3O*(21) 3.562000e+21 0.000 37.589
751. O*(11) + SX(256) ⇔ CH3O*(21) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+7.3+9.8+11.0
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(128.358,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.19
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = 9.00
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(256), CH3O2*(22); O*(11), CH3O*(21); ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(256)=CH3O*(21)+CH3O2*(22) 2.348962e+14 1.215 30.678
752. X(1) + X(1) + COOCO(257) ⇔ CH3O*(21) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -57.38
S298 (cal/mol*K) = -32.71
G298 (kcal/mol) = -47.63
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COOCO(257), CH3O2*(22); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COOCO(257)=CH3O*(21)+CH3O2*(22) 1.500e-02 0.000 1.195 STICK
753. X(1) + SX(258) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.98
S298 (cal/mol*K) = -25.79
G298 (kcal/mol) = -47.29
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(258), CH3O2*(22); SX(258), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(258)=CH3O*(21)+CH3O2*(22) 3.562000e+21 0.000 37.589
754. CH2O*(20) + SX(184) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.32
S298 (cal/mol*K) = -42.38
G298 (kcal/mol) = 12.31
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(184), CH3O2*(22); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(184)=CH3O*(21)+CH3O2*(22) 6.761273e+13 1.181 22.574
755. CH2O*(20) + SX(200) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = -42.02
G298 (kcal/mol) = -49.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(200), CH3O2*(22); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(200)=CH3O*(21)+CH3O2*(22) 3.380637e+13 1.181 22.574
756. OH*(12) + DMEX(253) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -9.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.73
S298 (cal/mol*K) = 0.71
G298 (kcal/mol) = -4.94
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: DMEX(253), CH3OH*(23); OH*(12), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -9.9 to 0.0 kJ/mol. OH*(12)+DMEX(253)=CH3O*(21)+CH3OH*(23) 2.000000e+17 0.000 0.000
757. CH3X(35) + SX(200) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -145.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = -61.87
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(200), CH3OH*(23); CH3X(35), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -145.2 to 0.0 kJ/mol. CH3X(35)+SX(200)=CH3O*(21)+CH3OH*(23) 1.000000e+17 0.000 0.000
759. CH3O*(21) + CH3OH*(23) ⇔ H*(10) + SX(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -3.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.49
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -1.30
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3OH*(23), SX(256); CH3O*(21), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -3.1 to 0.0 kJ/mol. CH3O*(21)+CH3OH*(23)=H*(10)+SX(256) 3.000000e+17 0.000 0.000
760. H*(10) + SX(255) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -141.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.49
S298 (cal/mol*K) = -21.82
G298 (kcal/mol) = -60.99
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(255), CH3OH*(23); H*(10), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -141.2 to 0.0 kJ/mol. H*(10)+SX(255)=CH3O*(21)+CH3OH*(23) 2.000000e+17 0.000 0.000
761. O*(11) + SX(259) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+7.3+9.8+11.0
SurfaceArrhenius(A=(2.34896e+10,'m^2/(mol*s)'), n=1.21478, Ea=(128.358,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.93
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = 0.51
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(259), CH3O2*(22); O*(11), CH3O2*(22); ! Estimated using template [O-C;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(259)=CH3O2*(22)+CH3O2*(22) 2.348962e+14 1.215 30.678
762. X(1) + X(1) + S(260) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -60.81
S298 (cal/mol*K) = -24.37
G298 (kcal/mol) = -53.55
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(260), CH3O2*(22); X(1), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(260)=CH3O2*(22)+CH3O2*(22) 1.500e-02 0.000 1.195 STICK
763. X(1) + SX(261) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -58.41
S298 (cal/mol*K) = -17.45
G298 (kcal/mol) = -53.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(261), CH3O2*(22); SX(261), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(261)=CH3O2*(22)+CH3O2*(22) 3.562000e+21 0.000 37.589
764. CH2O*(20) + SX(202) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+8.1+10.0+11.0
SurfaceArrhenius(A=(3.38064e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -66.35
S298 (cal/mol*K) = -37.45
G298 (kcal/mol) = -55.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(202), CH3O2*(22); CH2O*(20), CH3O2*(22); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(202)=CH3O2*(22)+CH3O2*(22) 3.380637e+13 1.181 22.574
765. HCOOH*(19) + SX(184) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 15.09
S298 (cal/mol*K) = -21.65
G298 (kcal/mol) = 21.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(184), CH3O2*(22); HCOOH*(19), CH3O2*(22); ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(184)=CH3O2*(22)+CH3O2*(22) 6.761273e+13 1.181 22.574
766. OH*(12) + SX(256) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -16.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.01
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = -10.18
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(256), CH3O2*(22); OH*(12), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -16.8 to 0.0 kJ/mol. OH*(12)+SX(256)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
767. CH3O*(21) + SX(184) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -26.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.79
S298 (cal/mol*K) = -13.76
G298 (kcal/mol) = -8.69
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3O2*(22); CH3O*(21), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.7 to 0.0 kJ/mol. CH3O*(21)+SX(184)=CH3O2*(22)+CH3OH*(23) 2.000000e+17 0.000 0.000
768. CH3X(35) + SX(202) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -154.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -73.60
S298 (cal/mol*K) = -20.78
G298 (kcal/mol) = -67.41
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(202), CH3O2*(22); CH3X(35), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -154.0 to 0.0 kJ/mol. CH3X(35)+SX(202)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
769. CH3O2*(22) + CH3OH*(23) ⇔ CH3OX(49) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.90
S298 (cal/mol*K) = 13.98
G298 (kcal/mol) = -5.06
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3O2*(22), SX(184); CH3OH*(23), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.9 to 0.0 kJ/mol. CH3O2*(22)+CH3OH*(23)=CH3OX(49)+SX(184) 3.000000e+17 0.000 0.000
770. H*(10) + SX(259) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -22.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.63
S298 (cal/mol*K) = -11.54
G298 (kcal/mol) = -7.19
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(259), CH3O2*(22); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -22.2 to 0.0 kJ/mol. H*(10)+SX(259)=CH3O2*(22)+CH3OH*(23) 2.000000e+17 0.000 0.000
771. H*(10) + SX(258) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -143.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -68.76
S298 (cal/mol*K) = -14.74
G298 (kcal/mol) = -64.37
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(258), CH3O2*(22); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -143.8 to 0.0 kJ/mol. H*(10)+SX(258)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
772. H2X(53) + HCOOH*(19) ⇔ H*(10) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.30
S298 (cal/mol*K) = -14.55
G298 (kcal/mol) = 25.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); H2X(53), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;H-H] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(53)+HCOOH*(19)=H*(10)+CH3O2X(52) 6.761273e+13 1.181 22.574
774. H2X(53) + CH3O2*(22) ⇔ H*(10) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -8.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.04
S298 (cal/mol*K) = 3.47
G298 (kcal/mol) = -5.07
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3O2*(22), SX(184); H2X(53), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -8.4 to 0.0 kJ/mol. H2X(53)+CH3O2*(22)=H*(10)+SX(184) 2.000000e+17 0.000 0.000
775. COXX(63) ⇔ O*(11) + CX(33) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.8-0.8+3.6+5.9
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(248.292,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 248.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.35
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = 58.01
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: COXX(63), O*(11); COXX(63), CX(33); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 248.3 kJ/mol to match endothermicity of reaction. COXX(63)=O*(11)+CX(33) 8.960000e+10 0.422 59.343
776. COXX(63) + CO2(4) ⇔ SX(262) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(644.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 641.7 to 644.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 153.36
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = 162.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(262); COXX(63), SX(262); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 641.7 to 644.3 kJ/mol to match endothermicity of reaction. COXX(63)+CO2(4)=SX(262) 1.000e-01 0.000 153.989 STICK
777. COXX(63) + CO2(4) ⇔ SX(263) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(368.598,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 366.0 to 368.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.47
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = 89.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(263); COXX(63), SX(263); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 366.0 to 368.6 kJ/mol to match endothermicity of reaction. COXX(63)+CO2(4)=SX(263) 1.000e-01 0.000 88.097 STICK
778. COXX(63) + CH2O(6) ⇔ SX(264) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(321.266,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 317.8 to 321.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.96
S298 (cal/mol*K) = -55.02
G298 (kcal/mol) = 92.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(264); COXX(63), SX(264); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 317.8 to 321.3 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O(6)=SX(264) 5.000e-02 0.000 76.784 STICK
779. COXX(63) + CH2O(6) ⇔ SX(265) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(252.655,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 250.0 to 252.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.76
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = 62.13
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(265); COXX(63), SX(265); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 250.0 to 252.7 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O(6)=SX(265) 5.000e-02 0.000 60.386 STICK
780. COXX(63) + HCOOH(7) ⇔ SX(266) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(431.865,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 430.0 to 431.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.78
S298 (cal/mol*K) = -29.34
G298 (kcal/mol) = 111.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(266); COXX(63), SX(266); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 430.0 to 431.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH(7)=SX(266) 5.000e-02 0.000 103.218 STICK
781. COXX(63) + HCOOH(7) ⇔ SX(267) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(324.753,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 323.7 to 324.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.38
S298 (cal/mol*K) = -6.72
G298 (kcal/mol) = 79.38
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(267); COXX(63), SX(267); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 323.7 to 324.8 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH(7)=SX(267) 5.000e-02 0.000 77.618 STICK
782. COXX(63) + HCOOCH3(9) ⇔ SX(268) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(434.875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 433.4 to 434.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.59
S298 (cal/mol*K) = -31.33
G298 (kcal/mol) = 112.93
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(268); COXX(63), SX(268); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 433.4 to 434.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOCH3(9)=SX(268) 5.000e-02 0.000 103.938 STICK
783. COXX(63) + HCOOCH3(9) ⇔ SX(269) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(327.763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 327.1 to 327.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.19
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = 80.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(269); COXX(63), SX(269); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 327.1 to 327.8 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOCH3(9)=SX(269) 5.000e-02 0.000 78.337 STICK
785. O2X2(185) + CX(33) ⇔ O*(11) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -107.53
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = -106.62
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), COXX(63); O2X2(185), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CX(33)=O*(11)+COXX(63) 4.860000e+21 -0.312 28.418
786. CO2X3(270) ⇔ O*(11) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.5+1.1+4.9+6.9
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(219.558,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 219.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.09
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = 52.50
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CO2X3(270), COXX(63); CO2X3(270), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 219.6 kJ/mol to match endothermicity of reaction. CO2X3(270)=O*(11)+COXX(63) 1.792000e+11 0.422 52.476
787. X(1) + CO2X2(271) ⇔ O*(11) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -88.23
S298 (cal/mol*K) = -6.57
G298 (kcal/mol) = -86.28
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X2(271), COXX(63); CO2X2(271), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X2(271)=O*(11)+COXX(63) 1.178581e+22 0.000 42.547
789. X(1) + HOCOXX(65) ⇔ OH*(12) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.70
S298 (cal/mol*K) = -1.74
G298 (kcal/mol) = -0.18
! Template reaction: Surface_Dissociation ! Flux pairs: HOCOXX(65), OH*(12); HOCOXX(65), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HOCOXX(65)=OH*(12)+COXX(63) 1.460000e+24 -0.213 12.978
791. H2O*(13) + COXX(63) ⇔ H*(10) + HOCOXX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.32
S298 (cal/mol*K) = -11.06
G298 (kcal/mol) = 22.62
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COXX(63), HOCOXX(65); H2O*(13), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+COXX(63)=H*(10)+HOCOXX(65) 2.073936e+17 0.937 29.088
792. O*(11) + C2OX2(272) ⇔ CO*(14) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -153.89
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -153.74
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), COXX(63); C2OX2(272), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX2(272)=CO*(14)+COXX(63) 3.298000e+21 0.000 0.000
794. SX(274) ⇔ CO*(14) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -93.34
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -91.35
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(274), COXX(63); SX(274), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(274)=CO*(14)+COXX(63) 8.960000e+10 0.422 0.000
795. X(1) + SX(275) ⇔ CO*(14) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -144.10
S298 (cal/mol*K) = 15.81
G298 (kcal/mol) = -148.81
! Template reaction: Surface_Dissociation ! Flux pairs: SX(275), COXX(63); SX(275), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(275)=CO*(14)+COXX(63) 1.460000e+24 -0.213 12.978
796. CO*(14) + COXX(63) ⇔ X(1) + SX(276) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.1-5.3+2.3+6.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(437.494,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 436.9 to 437.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 104.42
S298 (cal/mol*K) = 28.64
G298 (kcal/mol) = 95.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(276); CO*(14), SX(276); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 436.9 to 437.5 kJ/mol to match endothermicity of reaction. CO*(14)+COXX(63)=X(1)+SX(276) 3.799000e+21 0.000 104.564
797. COXX(63) + CO2*(15) ⇔ X(1) + SX(262) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.2-14.9-3.8+1.7
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(637.313,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 152.32
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = 154.52
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(262); CO2*(15), SX(262); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW COXX(63)+CO2*(15)=X(1)+SX(262) 2.325841e+22 0.000 152.321
798. COXX(63) + CO2*(15) ⇔ X(1) + SX(263) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.3+0.5+6.7+9.8
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(361.624,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 86.43
S298 (cal/mol*K) = 15.73
G298 (kcal/mol) = 81.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(263); CO2*(15), SX(263); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW COXX(63)+CO2*(15)=X(1)+SX(263) 6.250000e+24 -0.475 86.430
800. COXX(63) + CO2*(15) ⇔ CX(33) + CO3X2(278) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.8-1.1+4.8+7.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(338.847,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 337.7 to 338.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.71
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 80.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CO3X2(278); COXX(63), CX(33); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 337.7 to 338.8 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=CX(33)+CO3X2(278) 3.628000e+20 0.000 80.986
801. COXX(63) + CO2*(15) ⇔ O*(11) + SX(275) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.4-16.4-5.4+0.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(631.754,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 631.0 to 631.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.81
S298 (cal/mol*K) = -31.14
G298 (kcal/mol) = 160.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(275); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 631.0 to 631.8 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=O*(11)+SX(275) 3.628000e+20 0.000 150.993
802. COXX(63) + CO2*(15) ⇔ CX(33) + CO3X2(279) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.6-16.5-5.5+0.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(632.859,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 631.3 to 632.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.88
S298 (cal/mol*K) = 4.25
G298 (kcal/mol) = 149.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CO3X2(279); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 631.3 to 632.9 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=CX(33)+CO3X2(279) 3.628000e+20 0.000 151.257
804. X(1) + SX(280) ⇔ COXX(63) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -29.50
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -29.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(280), HCO*(16); SX(280), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(280)=COXX(63)+HCO*(16) 7.359755e+22 -0.106 6.489
805. COXX(63) + HCO*(16) ⇔ X(1) + SX(281) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-5.7+1.8+5.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(432.341,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 431.9 to 432.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.22
S298 (cal/mol*K) = 16.87
G298 (kcal/mol) = 98.20
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(281); HCO*(16), SX(281); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 431.9 to 432.3 kJ/mol to match endothermicity of reaction. COXX(63)+HCO*(16)=X(1)+SX(281) 7.620000e+20 0.000 103.332
806. O*(11) + SX(280) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -39.13
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = -37.21
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), HCOO*(17); SX(280), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(280)=COXX(63)+HCOO*(17) 3.298000e+21 0.000 0.000
808. X(1) + SX(282) ⇔ COXX(63) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.54
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -27.52
! Template reaction: Surface_Dissociation ! Flux pairs: SX(282), HCOO*(17); SX(282), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(282)=COXX(63)+HCOO*(17) 1.460000e+24 -0.213 12.978
809. CO*(14) + HOCOXX(65) ⇔ COXX(63) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.02
S298 (cal/mol*K) = 4.33
G298 (kcal/mol) = -7.31
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), COOH*(18); HOCOXX(65), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CO*(14)+HOCOXX(65)=COXX(63)+COOH*(18) 1.390000e+21 0.101 4.541
811. X(1) + SX(283) ⇔ COXX(63) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.66
S298 (cal/mol*K) = -0.25
G298 (kcal/mol) = -19.59
! Template reaction: Surface_Dissociation ! Flux pairs: SX(283), COOH*(18); SX(283), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(283)=COXX(63)+COOH*(18) 7.359755e+22 -0.106 6.489
812. COXX(63) + COOH*(18) ⇔ X(1) + SX(284) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.8-6.4+1.3+5.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(446.559,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 106.73
S298 (cal/mol*K) = 13.45
G298 (kcal/mol) = 102.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(284); COOH*(18), SX(284); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COXX(63)+COOH*(18)=X(1)+SX(284) 7.620000e+20 0.000 106.730
813. COXX(63) + HCOOH*(19) ⇔ OH*(12) + SX(280) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+2.9+6.7+8.7
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(206.276,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 204.9 to 206.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.97
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = 49.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(280); COXX(63), OH*(12); ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 204.9 to 206.3 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=OH*(12)+SX(280) 1.174481e+14 1.215 49.301
815. COXX(63) + HCOOH*(19) ⇔ HCO*(16) + HOCOXX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.16
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = 19.89
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), HOCOXX(65); COXX(63), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+HCOOH*(19)=HCO*(16)+HOCOXX(65) 1.405000e+24 -0.101 22.156
817. COXX(63) + HCOOH*(19) ⇔ H*(10) + SX(283) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+9.2+11.6+12.8
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(127.035,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 123.6 to 127.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.54
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = 29.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(283); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 123.6 to 127.0 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=H*(10)+SX(283) 1.036968e+17 0.937 30.362
818. COXX(63) + HCOOH*(19) ⇔ H*(10) + SX(282) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+7.4+10.3+11.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(162.077,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 158.8 to 162.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.96
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = 37.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(282); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 158.8 to 162.1 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=H*(10)+SX(282) 1.036968e+17 0.937 38.737
819. COXX(63) + HCOOH*(19) ⇔ X(1) + SX(266) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.3-7.0+1.5+5.7
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(484.29,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 482.5 to 484.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.33
S298 (cal/mol*K) = 3.80
G298 (kcal/mol) = 114.20
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(266); HCOOH*(19), SX(266); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 482.5 to 484.3 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=X(1)+SX(266) 2.176000e+22 0.000 115.748
820. COXX(63) + HCOOH*(19) ⇔ X(1) + SX(267) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-0.2+6.4+9.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(377.178,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 376.3 to 377.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.93
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = 82.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(267); HCOOH*(19), SX(267); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 376.3 to 377.2 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=X(1)+SX(267) 3.234000e+23 0.000 90.148
821. COXX(63) + HCOOH*(19) ⇔ O*(11) + SX(285) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+6.9+10.0+11.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(178.683,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 178.1 to 178.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.56
S298 (cal/mol*K) = 21.65
G298 (kcal/mol) = 36.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(285); COXX(63), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 178.1 to 178.7 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=O*(11)+SX(285) 1.814000e+20 0.000 42.706
822. COXX(63) + HCOOH*(19) ⇔ CX(33) + SX(286) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.1+0.6+5.8+8.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(299.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 296.5 to 299.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.86
S298 (cal/mol*K) = 15.67
G298 (kcal/mol) = 66.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(286); COXX(63), CX(33); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 296.5 to 299.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=CX(33)+SX(286) 1.814000e+20 0.000 71.678
823. COXX(63) + HCOOH*(19) ⇔ O*(11) + SX(287) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.1-10.9-1.8+2.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(519.978,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 517.6 to 520.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 123.71
S298 (cal/mol*K) = -20.62
G298 (kcal/mol) = 129.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(287); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 517.6 to 520.0 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=O*(11)+SX(287) 1.814000e+20 0.000 124.278
824. COXX(63) + HCOOH*(19) ⇔ CX(33) + SX(288) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.5-14.1-4.0+1.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(581.788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 579.9 to 581.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 138.59
S298 (cal/mol*K) = 15.27
G298 (kcal/mol) = 134.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(288); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 579.9 to 581.8 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=CX(33)+SX(288) 1.814000e+20 0.000 139.051
826. COXX(63) + CH2O*(20) ⇔ H*(10) + SX(280) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 24.05
S298 (cal/mol*K) = -14.28
G298 (kcal/mol) = 28.30
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(280); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+CH2O*(20)=H*(10)+SX(280) 2.073936e+17 0.937 29.088
827. COXX(63) + CH2O*(20) ⇔ X(1) + SX(264) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.4-1.0+5.4+8.7
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(370.471,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 370.1 to 370.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.45
S298 (cal/mol*K) = -35.55
G298 (kcal/mol) = 99.04
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(264); CH2O*(20), SX(264); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 370.1 to 370.5 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=X(1)+SX(264) 2.176000e+22 0.000 88.545
828. COXX(63) + CH2O*(20) ⇔ X(1) + SX(265) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1+3.7+9.0+11.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(302.292,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 72.25
S298 (cal/mol*K) = 11.51
G298 (kcal/mol) = 68.82
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(265); CH2O*(20), SX(265); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COXX(63)+CH2O*(20)=X(1)+SX(265) 3.234000e+23 0.000 72.249
829. COXX(63) + CH2O*(20) ⇔ O*(11) + SX(289) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+10.0+12.1+13.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(119.487,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 28.56
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = 29.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(289); COXX(63), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW COXX(63)+CH2O*(20)=O*(11)+SX(289) 1.814000e+20 0.000 28.558
830. COXX(63) + CH2O*(20) ⇔ CX(33) + SX(290) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+4.4+8.4+10.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(226.533,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 225.1 to 226.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.80
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = 55.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(290); COXX(63), CX(33); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 225.1 to 226.5 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=CX(33)+SX(290) 1.814000e+20 0.000 54.143
831. COXX(63) + CH2O*(20) ⇔ O*(11) + SX(291) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.1-1.4+4.5+7.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(338.008,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 337.6 to 338.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.68
S298 (cal/mol*K) = -65.31
G298 (kcal/mol) = 100.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(291); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 337.6 to 338.0 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=O*(11)+SX(291) 1.814000e+20 0.000 80.786
832. COXX(63) + CH2O*(20) ⇔ CX(33) + SX(292) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.6-10.2-1.4+3.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(506.452,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 503.3 to 506.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.30
S298 (cal/mol*K) = -5.22
G298 (kcal/mol) = 121.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(292); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 503.3 to 506.5 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=CX(33)+SX(292) 1.814000e+20 0.000 121.045
833. COXX(63) + CH3O*(21) ⇔ O*(11) + SX(293) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 0.32
S298 (cal/mol*K) = 1.12
G298 (kcal/mol) = -0.01
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(21), O*(11); COXX(63), SX(293); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction COXX(63)+CH3O*(21)=O*(11)+SX(293) 4.400000e+22 0.101 10.134
835. X(1) + SX(294) ⇔ COXX(63) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -7.69
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -6.33
! Template reaction: Surface_Dissociation ! Flux pairs: SX(294), CH3O*(21); SX(294), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(294)=COXX(63)+CH3O*(21) 1.460000e+24 -0.213 12.978
836. O*(11) + SX(295) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.25
S298 (cal/mol*K) = 7.12
G298 (kcal/mol) = -14.37
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH3O2*(22); SX(295), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(295)=COXX(63)+CH3O2*(22) 3.298000e+21 0.000 0.000
837. HOCOXX(65) + CH2O*(20) ⇔ COXX(63) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.51
S298 (cal/mol*K) = -12.70
G298 (kcal/mol) = -7.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCOXX(65), CH3O2*(22); CH2O*(20), COXX(63); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+CH2O*(20)=COXX(63)+CH3O2*(22) 1.814000e+20 0.000 9.685
839. X(1) + SX(296) ⇔ COXX(63) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.57
S298 (cal/mol*K) = 6.54
G298 (kcal/mol) = -12.52
! Template reaction: Surface_Dissociation ! Flux pairs: SX(296), CH3O2*(22); SX(296), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(296)=COXX(63)+CH3O2*(22) 1.460000e+24 -0.213 12.978
840. COXX(63) + CH3OH*(23) ⇔ OH*(12) + SX(293) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+8.2+10.6+11.8
SurfaceArrhenius(A=(3.48984e+11,'m^2/(mol*s)'), n=1.07571, Ea=(125.031,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.52
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = 19.16
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(293); COXX(63), OH*(12); ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=OH*(12)+SX(293) 3.489842e+15 1.076 29.883
842. COXX(63) + CH3OH*(23) ⇔ HOCOXX(65) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.77
S298 (cal/mol*K) = -3.97
G298 (kcal/mol) = 19.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), HOCOXX(65); COXX(63), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=HOCOXX(65)+CH3X(35) 1.405000e+24 -0.101 22.156
844. COXX(63) + CH3OH*(23) ⇔ H*(10) + SX(295) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.94
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = 22.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(295); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=H*(10)+SX(295) 3.110904e+17 0.937 29.088
845. COXX(63) + CH3OH*(23) ⇔ H*(10) + SX(294) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.47
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = 23.40
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(294); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=H*(10)+SX(294) 1.036968e+17 0.937 29.088
847. O*(11) + C2OX3(297) ⇔ COXX(63) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -146.67
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -145.65
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), COXX(63); C2OX3(297), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX3(297)=COXX(63)+COXX(63) 3.298000e+21 0.000 0.000
848. CX(33) + CO2X3(270) ⇔ COXX(63) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.25
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -5.51
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), COXX(63); CO2X3(270), COXX(63); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(33)+CO2X3(270)=COXX(63)+COXX(63) 4.860000e+21 -0.312 28.418
849. SX(298) ⇔ COXX(63) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -70.36
S298 (cal/mol*K) = -12.10
G298 (kcal/mol) = -66.76
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(298), COXX(63); SX(298), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(298)=COXX(63)+COXX(63) 8.960000e+10 0.422 0.000
850. X(1) + SX(299) ⇔ COXX(63) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -12.67
G298 (kcal/mol) = -85.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(299), COXX(63); SX(299), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(299)=COXX(63)+COXX(63) 1.460000e+24 -0.213 12.978
851. CHOX2(64) ⇔ O*(11) + CHX(34) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.7
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.2347,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.67
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = 15.28
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CHOX2(64), O*(11); CHOX2(64), CHX(34); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction. CHOX2(64)=O*(11)+CHX(34) 8.960000e+10 0.422 14.635
852. CO2(4) + CHOX2(64) ⇔ SX(300) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(187.584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 44.83
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = 51.86
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(300); CHOX2(64), SX(300); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CHOX2(64)=SX(300) 1.000e-01 0.000 44.834 STICK
853. CO2(4) + CHOX2(64) ⇔ SX(301) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(371.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 371.2 to 371.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.73
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 96.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(301); CHOX2(64), SX(301); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 371.2 to 371.7 kJ/mol to match endothermicity of reaction. CO2(4)+CHOX2(64)=SX(301) 1.000e-01 0.000 88.841 STICK
854. CHOX2(64) + CH2O(6) ⇔ SX(302) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(105.661,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 25.25
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = 33.44
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(302); CHOX2(64), SX(302); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+CH2O(6)=SX(302) 5.000e-02 0.000 25.254 STICK
855. CHOX2(64) + CH2O(6) ⇔ SX(303) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(324.769,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 324.5 to 324.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.56
S298 (cal/mol*K) = -20.87
G298 (kcal/mol) = 83.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(303); CHOX2(64), SX(303); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 324.5 to 324.8 kJ/mol to match endothermicity of reaction. CHOX2(64)+CH2O(6)=SX(303) 5.000e-02 0.000 77.622 STICK
856. CHOX2(64) + HCOOH(7) ⇔ SX(304) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(187.539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 44.82
S298 (cal/mol*K) = -19.78
G298 (kcal/mol) = 50.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(304); CHOX2(64), SX(304); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOH(7)=SX(304) 5.000e-02 0.000 44.823 STICK
857. CHOX2(64) + HCOOH(7) ⇔ SX(305) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(391.023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 93.46
S298 (cal/mol*K) = -16.48
G298 (kcal/mol) = 98.37
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(305); CHOX2(64), SX(305); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOH(7)=SX(305) 5.000e-02 0.000 93.457 STICK
858. CHOX2(64) + HCOOCH3(9) ⇔ SX(306) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(190.93,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 45.63
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = 52.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(306); CHOX2(64), SX(306); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOCH3(9)=SX(306) 5.000e-02 0.000 45.633 STICK
859. CHOX2(64) + HCOOCH3(9) ⇔ SX(307) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(394.414,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 94.27
S298 (cal/mol*K) = -18.46
G298 (kcal/mol) = 99.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(307); CHOX2(64), SX(307); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOCH3(9)=SX(307) 5.000e-02 0.000 94.267 STICK
861. O2X2(185) + CHX(34) ⇔ O*(11) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.86
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -63.89
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(34), CHOX2(64); O2X2(185), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CHX(34)=O*(11)+CHOX2(64) 8.800000e+22 0.101 10.134
862. SX(308) ⇔ O*(11) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+9.2+10.4+11.0
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(62.8973,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 62.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.31
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = 15.54
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(308), CHOX2(64); SX(308), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 62.9 kJ/mol to match endothermicity of reaction. SX(308)=O*(11)+CHOX2(64) 1.792000e+11 0.422 15.033
863. X(1) + SX(309) ⇔ O*(11) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -78.82
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -75.88
! Template reaction: Surface_Dissociation ! Flux pairs: SX(309), CHOX2(64); SX(309), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(309)=O*(11)+CHOX2(64) 1.178581e+22 0.000 42.547
868. O*(11) + SX(310) ⇔ CO*(14) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -79.60
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -78.49
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CHOX2(64); SX(310), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(310)=CO*(14)+CHOX2(64) 3.298000e+21 0.000 0.000
870. SX(311) ⇔ CO*(14) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -48.06
S298 (cal/mol*K) = -8.74
G298 (kcal/mol) = -45.46
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(311), CHOX2(64); SX(311), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(311)=CO*(14)+CHOX2(64) 8.960000e+10 0.422 0.000
871. X(1) + SX(312) ⇔ CO*(14) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -56.86
S298 (cal/mol*K) = -20.45
G298 (kcal/mol) = -50.76
! Template reaction: Surface_Dissociation ! Flux pairs: SX(312), CHOX2(64); SX(312), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(312)=CO*(14)+CHOX2(64) 1.460000e+24 -0.213 12.978
872. CO*(14) + CHOX2(64) ⇔ X(1) + SX(281) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.7-2.5+4.2+7.5
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(385.267,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 92.08
S298 (cal/mol*K) = 20.48
G298 (kcal/mol) = 85.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(281); CO*(14), SX(281); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CHOX2(64)=X(1)+SX(281) 3.799000e+21 0.000 92.081
873. CO2*(15) + CHOX2(64) ⇔ X(1) + SX(300) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+8.8+12.0+13.6
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(183.245,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 43.80
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = 43.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(300); CO2*(15), SX(300); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CHOX2(64)=X(1)+SX(300) 2.325841e+22 0.000 43.797
874. CO2*(15) + CHOX2(64) ⇔ X(1) + SX(301) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.8+0.2+6.5+9.6
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(366.896,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 87.69
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = 88.71
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(301); CO2*(15), SX(301); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CHOX2(64)=X(1)+SX(301) 6.250000e+24 -0.475 87.690
875. CO2*(15) + CHOX2(64) ⇔ O*(11) + SX(313) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+13.3+14.4+14.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(62.6583,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 14.98
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = 16.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(313); CHOX2(64), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=O*(11)+SX(313) 3.628000e+20 0.000 14.976
876. CO2*(15) + CHOX2(64) ⇔ CO3X2(278) + CHX(34) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+8.5+11.2+12.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(154.937,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.03
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = 37.81
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CO3X2(278); CHOX2(64), CHX(34); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=CO3X2(278)+CHX(34) 3.628000e+20 0.000 37.031
877. CO2*(15) + CHOX2(64) ⇔ O*(11) + SX(312) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+2.7+7.3+9.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(265.982,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 63.57
S298 (cal/mol*K) = 5.13
G298 (kcal/mol) = 62.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(312); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=O*(11)+SX(312) 3.628000e+20 0.000 63.571
878. CO2*(15) + CHOX2(64) ⇔ CO3X2(279) + CHX(34) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.3-6.9+0.9+4.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(448.534,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 107.20
S298 (cal/mol*K) = 1.07
G298 (kcal/mol) = 106.88
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CO3X2(279); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=CO3X2(279)+CHX(34) 3.628000e+20 0.000 107.202
880. X(1) + SX(314) ⇔ HCO*(16) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.96
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -11.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(314), HCO*(16); SX(314), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(314)=HCO*(16)+CHOX2(64) 7.359755e+22 -0.106 6.489
881. HCO*(16) + CHOX2(64) ⇔ X(1) + SX(315) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-9.7-0.8+3.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(508.21,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 121.47
S298 (cal/mol*K) = 5.86
G298 (kcal/mol) = 119.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(315); HCO*(16), SX(315); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CHOX2(64)=X(1)+SX(315) 7.620000e+20 0.000 121.465
882. O*(11) + SX(314) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -20.59
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -19.31
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), HCOO*(17); SX(314), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(314)=CHOX2(64)+HCOO*(17) 3.298000e+21 0.000 0.000
884. X(1) + SX(316) ⇔ CHOX2(64) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+10.6+13.6+15.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(170.327,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 168.9 to 170.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.37
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = 43.11
! Template reaction: Surface_Dissociation ! Flux pairs: SX(316), HCOO*(17); SX(316), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 168.9 to 170.3 kJ/mol to match endothermicity of reaction. X(1)+SX(316)=CHOX2(64)+HCOO*(17) 1.460000e+24 -0.213 40.709
887. X(1) + SX(317) ⇔ CHOX2(64) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.67
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = 0.56
! Template reaction: Surface_Dissociation ! Flux pairs: SX(317), COOH*(18); SX(317), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(317)=CHOX2(64)+COOH*(18) 7.359755e+22 -0.106 6.489
888. CHOX2(64) + COOH*(18) ⇔ X(1) + SX(318) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.8-10.0-1.0+3.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(513.838,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 122.81
S298 (cal/mol*K) = 3.69
G298 (kcal/mol) = 121.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(318); COOH*(18), SX(318); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CHOX2(64)+COOH*(18)=X(1)+SX(318) 7.620000e+20 0.000 122.810
889. CHOX2(64) + HCOOH*(19) ⇔ OH*(12) + SX(314) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+9.2+11.6+12.8
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(127.298,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.42
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = 31.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(314); CHOX2(64), OH*(12); ! Estimated using template [O-R;*=C] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=OH*(12)+SX(314) 1.036968e+17 0.937 30.425
893. CHOX2(64) + HCOOH*(19) ⇔ H*(10) + SX(317) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.21
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = 9.72
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(317); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=H*(10)+SX(317) 1.036968e+17 0.937 29.088
894. CHOX2(64) + HCOOH*(19) ⇔ H*(10) + SX(316) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -33.96
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -33.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(316); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=H*(10)+SX(316) 1.036968e+17 0.937 29.088
895. CHOX2(64) + HCOOH*(19) ⇔ X(1) + SX(304) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+5.8+10.0+12.1
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(240.048,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 57.37
S298 (cal/mol*K) = 13.36
G298 (kcal/mol) = 53.39
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(304); HCOOH*(19), SX(304); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHOX2(64)+HCOOH*(19)=X(1)+SX(304) 2.176000e+22 0.000 57.373
896. CHOX2(64) + HCOOH*(19) ⇔ X(1) + SX(305) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-3.7+4.1+7.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(443.532,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 106.01
S298 (cal/mol*K) = 16.66
G298 (kcal/mol) = 101.04
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(305); HCOOH*(19), SX(305); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHOX2(64)+HCOOH*(19)=X(1)+SX(305) 3.234000e+23 0.000 106.007
897. CHOX2(64) + HCOOH*(19) ⇔ O*(11) + SX(319) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+11.2+12.9+13.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(96.9899,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 23.18
S298 (cal/mol*K) = 6.99
G298 (kcal/mol) = 21.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(319); CHOX2(64), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=O*(11)+SX(319) 1.814000e+20 0.000 23.181
898. CHOX2(64) + HCOOH*(19) ⇔ CHX(34) + SX(286) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.3+12.3+13.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(113.758,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 27.19
S298 (cal/mol*K) = 12.49
G298 (kcal/mol) = 23.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(286); CHOX2(64), CHX(34); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=CHX(34)+SX(286) 1.814000e+20 0.000 27.189
899. CHOX2(64) + HCOOH*(19) ⇔ O*(11) + SX(320) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2+1.5+6.4+8.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(281.827,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.36
S298 (cal/mol*K) = 12.14
G298 (kcal/mol) = 63.74
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(320); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=O*(11)+SX(320) 1.814000e+20 0.000 67.358
900. CHOX2(64) + HCOOH*(19) ⇔ CHX(34) + SX(288) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.2-4.5+2.4+5.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(397.116,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 94.91
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 91.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(288); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=CHX(34)+SX(288) 1.814000e+20 0.000 94.913
901. CHOX2(64) + HCOOH*(19) ⇔ COXX(63) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.95
S298 (cal/mol*K) = 3.85
G298 (kcal/mol) = 7.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CHOX2(64), COXX(63); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=COXX(63)+CH3O2X(52) 1.814000e+20 0.000 9.685
903. CHOX2(64) + CH2O*(20) ⇔ H*(10) + SX(314) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.51
S298 (cal/mol*K) = -16.44
G298 (kcal/mol) = 10.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(314); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH2O*(20)=H*(10)+SX(314) 2.073936e+17 0.937 29.088
904. CHOX2(64) + CH2O*(20) ⇔ X(1) + SX(302) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+10.1+12.8+14.2
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(157.913,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 37.74
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = 40.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(302); CH2O*(20), SX(302); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHOX2(64)+CH2O*(20)=X(1)+SX(302) 2.176000e+22 0.000 37.742
905. CHOX2(64) + CH2O*(20) ⇔ X(1) + SX(303) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.9-0.2+6.4+9.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(376.774,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 90.05
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = 90.47
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(303); CH2O*(20), SX(303); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHOX2(64)+CH2O*(20)=X(1)+SX(303) 3.234000e+23 0.000 90.051
906. CHOX2(64) + CH2O*(20) ⇔ O*(11) + SX(321) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+13.9+14.7+15.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(44.4973,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.64
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = 13.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(321); CHOX2(64), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=O*(11)+SX(321) 1.814000e+20 0.000 10.635
907. CHOX2(64) + CH2O*(20) ⇔ CHX(34) + SX(290) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+14.0+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(42.3423,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.12
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = 12.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(290); CHOX2(64), CHX(34); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=CHX(34)+SX(290) 1.814000e+20 0.000 10.120
908. CHOX2(64) + CH2O*(20) ⇔ O*(11) + SX(322) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.8+11.9+13.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(124.498,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 29.76
S298 (cal/mol*K) = -11.04
G298 (kcal/mol) = 33.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(322); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=O*(11)+SX(322) 1.814000e+20 0.000 29.756
909. CHOX2(64) + CH2O*(20) ⇔ CHX(34) + SX(292) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-0.5+5.1+7.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(320.585,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 76.62
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = 79.12
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(292); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=CHX(34)+SX(292) 1.814000e+20 0.000 76.622
911. CHOX2(64) + CH3O*(21) ⇔ O*(11) + SX(323) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.51
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -19.77
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(21), O*(11); CHOX2(64), SX(323); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+CH3O*(21)=O*(11)+SX(323) 1.390000e+21 0.101 4.541
913. X(1) + SX(58) ⇔ CHOX2(64) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+5.3+10.0+12.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(272.51,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 272.2 to 272.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.07
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 64.80
! Template reaction: Surface_Dissociation ! Flux pairs: SX(58), CH3O*(21); SX(58), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 272.2 to 272.5 kJ/mol to match endothermicity of reaction. X(1)+SX(58)=CHOX2(64)+CH3O*(21) 1.460000e+24 -0.213 65.132
914. CHOX2(64) + CH3O2*(22) ⇔ O*(11) + SX(324) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.17
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = -4.86
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(22), O*(11); CHOX2(64), SX(324); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+CH3O2*(22)=O*(11)+SX(324) 1.390000e+21 0.101 4.541
915. COXX(63) + SX(184) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.39
S298 (cal/mol*K) = -21.87
G298 (kcal/mol) = 22.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); COXX(63), CHOX2(64); ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(184)=CHOX2(64)+CH3O2*(22) 2.073936e+17 0.937 29.088
918. X(1) + SX(325) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+6.1+10.6+12.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(256.654,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 61.34
S298 (cal/mol*K) = 9.48
G298 (kcal/mol) = 58.52
! Template reaction: Surface_Dissociation ! Flux pairs: SX(325), CH3O2*(22); SX(325), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(325)=CHOX2(64)+CH3O2*(22) 1.460000e+24 -0.213 61.342
919. CHOX2(64) + CH3OH*(23) ⇔ OH*(12) + SX(323) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.32
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -0.59
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(323); CHOX2(64), OH*(12); ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=OH*(12)+SX(323) 1.036968e+17 0.937 29.088
921. CHOX2(64) + CH3OH*(23) ⇔ SX(56) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.66
S298 (cal/mol*K) = -8.65
G298 (kcal/mol) = -50.09
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(56); CHOX2(64), CH3X(35); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=SX(56)+CH3X(35) 1.036968e+17 0.937 29.088
923. CHOX2(64) + CH3OH*(23) ⇔ H*(10) + SX(324) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.53
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = 2.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(324); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=H*(10)+SX(324) 3.110904e+17 0.937 29.088
924. CHOX2(64) + CH3OH*(23) ⇔ H*(10) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.29
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -47.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(58); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=H*(10)+SX(58) 1.036968e+17 0.937 29.088
926. O*(11) + SX(326) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -84.10
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -81.38
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CHOX2(64); SX(326), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(326)=COXX(63)+CHOX2(64) 3.298000e+21 0.000 0.000
927. COXX(63) + CHOX2(64) ⇔ CO2X3(270) + CHX(34) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.42
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -37.22
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), CHX(34); COXX(63), CO2X3(270); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction COXX(63)+CHOX2(64)=CO2X3(270)+CHX(34) 4.400000e+22 0.101 10.134
928. O*(11) + SX(327) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -143.17
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -139.79
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), COXX(63); SX(327), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(327)=COXX(63)+CHOX2(64) 3.298000e+21 0.000 0.000
929. CX(33) + SX(308) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -44.03
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -42.47
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), COXX(63); SX(308), CHOX2(64); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(33)+SX(308)=COXX(63)+CHOX2(64) 4.860000e+21 -0.312 28.418
930. SX(328) ⇔ COXX(63) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -25.08
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = -20.87
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(328), CHOX2(64); SX(328), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(328)=COXX(63)+CHOX2(64) 8.960000e+10 0.422 0.000
931. X(1) + SX(329) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.23
S298 (cal/mol*K) = -12.67
G298 (kcal/mol) = -46.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(329), CHOX2(64); SX(329), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(329)=COXX(63)+CHOX2(64) 1.460000e+24 -0.213 12.978
932. X(1) + SX(330) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -16.64
S298 (cal/mol*K) = -7.98
G298 (kcal/mol) = -14.26
! Template reaction: Surface_Dissociation ! Flux pairs: SX(330), COXX(63); SX(330), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(330)=COXX(63)+CHOX2(64) 1.460000e+24 -0.213 12.978
933. O*(11) + SX(331) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.43
S298 (cal/mol*K) = -9.07
G298 (kcal/mol) = -52.73
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CHOX2(64); SX(331), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(331)=CHOX2(64)+CHOX2(64) 3.298000e+21 0.000 0.000
934. CHOX2(64) + CHOX2(64) ⇔ CHX(34) + SX(308) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 0.36
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = -0.26
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), CHX(34); CHOX2(64), SX(308); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHOX2(64)+CHOX2(64)=CHX(34)+SX(308) 1.390000e+21 0.101 4.541
936. SX(332) ⇔ CHOX2(64) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -13.37
S298 (cal/mol*K) = -13.33
G298 (kcal/mol) = -9.40
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(332), CHOX2(64); SX(332), CHOX2(64); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(332)=CHOX2(64)+CHOX2(64) 8.960000e+10 0.422 0.000
937. X(1) + SX(333) ⇔ CHOX2(64) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+14.5+16.1+16.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(96.7714,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 94.3 to 96.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.55
S298 (cal/mol*K) = -7.98
G298 (kcal/mol) = 24.93
! Template reaction: Surface_Dissociation ! Flux pairs: SX(333), CHOX2(64); SX(333), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 94.3 to 96.8 kJ/mol to match endothermicity of reaction. X(1)+SX(333)=CHOX2(64)+CHOX2(64) 1.460000e+24 -0.213 23.129
938. CH2OX2(55) ⇔ O*(11) + CH2X(36) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.8
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.0071,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.72
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = 15.95
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CH2OX2(55), O*(11); CH2OX2(55), CH2X(36); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction. CH2OX2(55)=O*(11)+CH2X(36) 8.960000e+10 0.422 14.581
939. CO2(4) + CH2OX2(55) ⇔ SX(334) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.65
S298 (cal/mol*K) = -25.88
G298 (kcal/mol) = 11.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(334); CH2OX2(55), SX(334); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH2OX2(55)=SX(334) 1.000e-01 0.000 17.462 STICK
940. CO2(4) + CH2OX2(55) ⇔ SX(335) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -10.69
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = -1.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(335); CH2OX2(55), SX(335); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH2OX2(55)=SX(335) 1.000e-01 0.000 17.462 STICK
941. CO2(4) + CH2OX2(55) ⇔ SX(336) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.96
S298 (cal/mol*K) = -22.03
G298 (kcal/mol) = 19.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(336); CH2OX2(55), SX(336); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH2OX2(55)=SX(336) 1.000e-01 0.000 17.462 STICK
942. CO2(4) + CH2OX2(55) ⇔ SX(337) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(276.682,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 276.0 to 276.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.97
S298 (cal/mol*K) = -22.34
G298 (kcal/mol) = 72.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(337); CH2OX2(55), SX(337); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 276.0 to 276.7 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(55)=SX(337) 1.000e-01 0.000 66.129 STICK
943. CH2O(6) + CH2OX2(55) ⇔ SX(338) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -23.98
S298 (cal/mol*K) = -26.69
G298 (kcal/mol) = -16.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(338); CH2OX2(55), SX(338); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH2OX2(55)=SX(338) 5.000e-02 0.000 17.462 STICK
944. CH2O(6) + CH2OX2(55) ⇔ SX(339) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -33.97
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = -24.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(339); CH2OX2(55), SX(339); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH2OX2(55)=SX(339) 5.000e-02 0.000 17.462 STICK DUPLICATE
945. CH2O(6) + CH2OX2(55) ⇔ SX(339) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -33.97
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = -24.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(339); CH2OX2(55), SX(339); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH2OX2(55)=SX(339) 5.000e-02 0.000 17.462 STICK DUPLICATE
946. CH2O(6) + CH2OX2(55) ⇔ SX(340) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(230.592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 229.3 to 230.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.81
S298 (cal/mol*K) = -26.56
G298 (kcal/mol) = 62.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(340); CH2OX2(55), SX(340); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 229.3 to 230.6 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(55)=SX(340) 5.000e-02 0.000 55.113 STICK
947. CH2OX2(55) + HCOOH(7) ⇔ SX(341) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -10.04
S298 (cal/mol*K) = -15.64
G298 (kcal/mol) = -5.38
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(341); CH2OX2(55), SX(341); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOH(7)=SX(341) 5.000e-02 0.000 17.462 STICK
948. CH2OX2(55) + HCOOH(7) ⇔ SX(342) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -14.40
S298 (cal/mol*K) = -24.42
G298 (kcal/mol) = -7.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(342); CH2OX2(55), SX(342); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOH(7)=SX(342) 5.000e-02 0.000 17.462 STICK
949. CH2OX2(55) + HCOOH(7) ⇔ SX(343) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.73
S298 (cal/mol*K) = -22.98
G298 (kcal/mol) = 10.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(343); CH2OX2(55), SX(343); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOH(7)=SX(343) 5.000e-02 0.000 17.462 STICK
950. CH2OX2(55) + HCOOH(7) ⇔ SX(344) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(295.821,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 70.70
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = 77.31
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(344); CH2OX2(55), SX(344); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOH(7)=SX(344) 5.000e-02 0.000 70.703 STICK
951. CH2OX2(55) + HCOOCH3(9) ⇔ SX(345) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -9.23
S298 (cal/mol*K) = -17.63
G298 (kcal/mol) = -3.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(345); CH2OX2(55), SX(345); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOCH3(9)=SX(345) 5.000e-02 0.000 17.462 STICK
952. CH2OX2(55) + HCOOCH3(9) ⇔ SX(346) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.59
S298 (cal/mol*K) = -26.40
G298 (kcal/mol) = -5.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(346); CH2OX2(55), SX(346); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOCH3(9)=SX(346) 5.000e-02 0.000 17.462 STICK
953. CH2OX2(55) + HCOOCH3(9) ⇔ SX(347) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.54
S298 (cal/mol*K) = -24.97
G298 (kcal/mol) = 11.98
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(347); CH2OX2(55), SX(347); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOCH3(9)=SX(347) 5.000e-02 0.000 17.462 STICK
954. CH2OX2(55) + HCOOCH3(9) ⇔ SX(348) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(299.212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 71.51
S298 (cal/mol*K) = -24.15
G298 (kcal/mol) = 78.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(348); CH2OX2(55), SX(348); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOCH3(9)=SX(348) 5.000e-02 0.000 71.513 STICK
955. O2X2(185) + CH2X(36) ⇔ O*(11) + CH2OX2(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.91
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -64.56
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH2OX2(55); O2X2(185), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CH2X(36)=O*(11)+CH2OX2(55) 2.780000e+21 0.101 4.541
956. X(1) + SX(290) ⇔ O*(11) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+8.4+11.8+13.5
SurfaceArrhenius(A=(3.728e+18,'m^2/(mol*s)'), n=0, Ea=(193.936,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 9.87
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = 14.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(290), CH2OX2(55); SX(290), O*(11); ! From training reaction 36 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(290)=O*(11)+CH2OX2(55) 3.728000e+22 0.000 46.352
957. X(1) + SX(292) ⇔ O*(11) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -56.63
S298 (cal/mol*K) = -14.23
G298 (kcal/mol) = -52.39
! Template reaction: Surface_Dissociation ! Flux pairs: SX(292), CH2OX2(55); SX(292), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(292)=O*(11)+CH2OX2(55) 1.178581e+22 0.000 42.547
958. O*(11) + SX(349) ⇔ CO*(14) + CH2OX2(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.86
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -19.43
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH2OX2(55); SX(349), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(349)=CO*(14)+CH2OX2(55) 3.298000e+21 0.000 0.000
961. X(1) + SX(351) ⇔ CO*(14) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.51
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = 0.82
! Template reaction: Surface_Dissociation ! Flux pairs: SX(351), CH2OX2(55); SX(351), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(351)=CO*(14)+CH2OX2(55) 1.460000e+24 -0.213 12.978
962. CO*(14) + CH2OX2(55) ⇔ X(1) + SX(264) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.0-1.2+5.1+8.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(359.68,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 85.97
S298 (cal/mol*K) = -20.38
G298 (kcal/mol) = 92.04
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(264); CO*(14), SX(264); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(55)=X(1)+SX(264) 3.799000e+21 0.000 85.966
963. CO*(14) + CH2OX2(55) ⇔ X(1) + SX(265) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9+2.3+7.4+10.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(291.91,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 69.77
S298 (cal/mol*K) = 26.67
G298 (kcal/mol) = 61.82
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(265); CO*(14), SX(265); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(55)=X(1)+SX(265) 3.799000e+21 0.000 69.768
964. CO2*(15) + CH2OX2(55) ⇔ X(1) + SX(334) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 2.61
S298 (cal/mol*K) = -2.68
G298 (kcal/mol) = 3.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(334); CO2*(15), SX(334); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(55)=X(1)+SX(334) 1.243000e+22 0.000 20.063
965. CO2*(15) + CH2OX2(55) ⇔ X(1) + SX(335) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -11.73
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = -9.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(335); CO2*(15), SX(335); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(55)=X(1)+SX(335) 2.325841e+22 0.000 11.530
966. CO2*(15) + CH2OX2(55) ⇔ X(1) + SX(336) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 11.92
S298 (cal/mol*K) = 1.17
G298 (kcal/mol) = 11.57
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(336); CO2*(15), SX(336); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(55)=X(1)+SX(336) 6.250000e+24 -0.475 28.011
967. CO2*(15) + CH2OX2(55) ⇔ X(1) + SX(337) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+5.2+9.8+12.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(271.694,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 64.94
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = 64.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(337); CO2*(15), SX(337); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(55)=X(1)+SX(337) 6.250000e+24 -0.475 64.936
968. CO2*(15) + CH2OX2(55) ⇔ O*(11) + SX(352) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.21
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = -1.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(352); CH2OX2(55), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(55)=O*(11)+SX(352) 3.628000e+20 0.000 9.685
969. CO2*(15) + CH2OX2(55) ⇔ CO3X2(278) + CH2X(36) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+8.5+11.2+12.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(155.159,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.08
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = 38.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CO3X2(278); CH2OX2(55), CH2X(36); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(55)=CO3X2(278)+CH2X(36) 3.628000e+20 0.000 37.084
970. CO2*(15) + CH2OX2(55) ⇔ O*(11) + SX(351) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.23
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = 10.46
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(351); CH2OX2(55), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(55)=O*(11)+SX(351) 3.628000e+20 0.000 9.685
971. CO2*(15) + CH2OX2(55) ⇔ CO3X2(279) + CH2X(36) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.3-6.9+0.9+4.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(448.756,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 107.26
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = 107.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CO3X2(279); CH2OX2(55), CH2X(36); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(55)=CO3X2(279)+CH2X(36) 3.628000e+20 0.000 107.255
972. HCO*(16) + CH2OX2(55) ⇔ X(1) + SX(302) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+6.7+10.1+11.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(194.147,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 46.40
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = 45.34
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(302); HCO*(16), SX(302); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(55)=X(1)+SX(302) 7.620000e+20 0.000 46.402
973. HCO*(16) + CH2OX2(55) ⇔ X(1) + SX(303) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.3-4.7+2.5+6.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(413.008,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 98.71
S298 (cal/mol*K) = 10.14
G298 (kcal/mol) = 95.69
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(303); HCO*(16), SX(303); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(55)=X(1)+SX(303) 7.620000e+20 0.000 98.711
974. COOH*(18) + CH2OX2(55) ⇔ X(1) + SX(353) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+9.7+12.1+13.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(138.407,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 33.08
S298 (cal/mol*K) = -2.81
G298 (kcal/mol) = 33.92
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(353); COOH*(18), SX(353); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH2OX2(55)=X(1)+SX(353) 7.620000e+20 0.000 33.080
975. COOH*(18) + CH2OX2(55) ⇔ X(1) + SX(354) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.9-5.0+2.3+5.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(418.636,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 100.06
S298 (cal/mol*K) = 7.98
G298 (kcal/mol) = 97.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(354); COOH*(18), SX(354); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH2OX2(55)=X(1)+SX(354) 7.620000e+20 0.000 100.056
976. CH2OX2(55) + HCOOH*(19) ⇔ X(1) + SX(341) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 2.51
S298 (cal/mol*K) = 17.50
G298 (kcal/mol) = -2.70
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(341); HCOOH*(19), SX(341); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX2(55)+HCOOH*(19)=X(1)+SX(341) 3.061600e+22 0.000 15.681
977. CH2OX2(55) + HCOOH*(19) ⇔ X(1) + SX(342) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.85
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = -4.45
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(342); HCOOH*(19), SX(342); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2OX2(55)+HCOOH*(19)=X(1)+SX(342) 2.176000e+22 0.000 2.998
978. CH2OX2(55) + HCOOH*(19) ⇔ X(1) + SX(343) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 16.28
S298 (cal/mol*K) = 10.16
G298 (kcal/mol) = 13.25
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(343); HCOOH*(19), SX(343); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX2(55)+HCOOH*(19)=X(1)+SX(343) 3.234000e+23 0.000 18.910
979. CH2OX2(55) + HCOOH*(19) ⇔ X(1) + SX(344) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.9+1.3+7.4+10.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(348.33,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 83.25
S298 (cal/mol*K) = 10.98
G298 (kcal/mol) = 79.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(344); HCOOH*(19), SX(344); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2OX2(55)+HCOOH*(19)=X(1)+SX(344) 3.234000e+23 0.000 83.253
980. CH2OX2(55) + HCOOH*(19) ⇔ O*(11) + SX(355) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.00
S298 (cal/mol*K) = 12.62
G298 (kcal/mol) = 4.24
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(355); CH2OX2(55), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+HCOOH*(19)=O*(11)+SX(355) 1.814000e+20 0.000 9.685
981. CH2OX2(55) + HCOOH*(19) ⇔ CH2X(36) + SX(286) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.3+12.3+13.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(113.981,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 27.24
S298 (cal/mol*K) = 10.43
G298 (kcal/mol) = 24.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(286); CH2OX2(55), CH2X(36); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+HCOOH*(19)=CH2X(36)+SX(286) 1.814000e+20 0.000 27.242
982. CH2OX2(55) + HCOOH*(19) ⇔ O*(11) + SX(356) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.13
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = 5.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(356); CH2OX2(55), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+HCOOH*(19)=O*(11)+SX(356) 1.814000e+20 0.000 9.685
983. CH2OX2(55) + HCOOH*(19) ⇔ CH2X(36) + SX(288) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.3-4.5+2.4+5.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(397.338,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 94.97
S298 (cal/mol*K) = 10.02
G298 (kcal/mol) = 91.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(288); CH2OX2(55), CH2X(36); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+HCOOH*(19)=CH2X(36)+SX(288) 1.814000e+20 0.000 94.966
984. CH2OX2(55) + HCOOH*(19) ⇔ CHOX2(64) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+10.5+12.5+13.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(115.268,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 27.55
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = 26.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH2OX2(55), CHOX2(64); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+HCOOH*(19)=CHOX2(64)+CH3O2X(52) 3.628000e+20 0.000 27.550
985. CH2O*(20) + CH2OX2(55) ⇔ X(1) + SX(338) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -11.49
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -9.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(338); CH2O*(20), SX(338); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(55)=X(1)+SX(338) 3.061600e+22 0.000 15.681
986. CH2O*(20) + CH2OX2(55) ⇔ X(1) + SX(339) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -21.48
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = -17.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(339); CH2O*(20), SX(339); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(55)=X(1)+SX(339) 2.176000e+22 0.000 2.998 DUPLICATE
987. CH2O*(20) + CH2OX2(55) ⇔ X(1) + SX(339) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -21.48
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = -17.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(339); CH2O*(20), SX(339); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(55)=X(1)+SX(339) 3.234000e+23 0.000 18.910 DUPLICATE
988. CH2O*(20) + CH2OX2(55) ⇔ X(1) + SX(340) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+4.8+9.7+12.2
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(281.572,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 67.30
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = 69.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(340); CH2O*(20), SX(340); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(55)=X(1)+SX(340) 3.234000e+23 0.000 67.297
989. CH2O*(20) + CH2OX2(55) ⇔ O*(11) + SX(357) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -4.55
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -3.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX2(55), SX(357); CH2O*(20), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(55)=O*(11)+SX(357) 1.814000e+20 0.000 9.685
990. CH2O*(20) + CH2OX2(55) ⇔ CH2X(36) + SX(290) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+14.0+14.8+15.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(42.5646,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.17
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = 13.27
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX2(55), SX(290); CH2O*(20), CH2X(36); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(55)=CH2X(36)+SX(290) 1.814000e+20 0.000 10.173
991. CH2O*(20) + CH2OX2(55) ⇔ O*(11) + SX(358) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -29.47
S298 (cal/mol*K) = -15.70
G298 (kcal/mol) = -24.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX2(55), SX(358); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(55)=O*(11)+SX(358) 1.814000e+20 0.000 9.685
992. CH2O*(20) + CH2OX2(55) ⇔ CH2X(36) + SX(292) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.3-0.5+5.1+7.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(320.807,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 76.67
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 79.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX2(55), SX(292); CH2O*(20), CH2X(36); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(55)=CH2X(36)+SX(292) 1.814000e+20 0.000 76.675
994. CHOX2(64) + SX(184) ⇔ CH2OX2(55) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.21
S298 (cal/mol*K) = -21.42
G298 (kcal/mol) = 4.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); CHOX2(64), CH2OX2(55); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(184)=CH2OX2(55)+CH3O2*(22) 2.073936e+17 0.937 29.088
995. O*(11) + SX(359) ⇔ COXX(63) + CH2OX2(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.36
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = -22.32
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH2OX2(55); SX(359), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(359)=COXX(63)+CH2OX2(55) 3.298000e+21 0.000 0.000
996. COXX(63) + CH2OX2(55) ⇔ CO2X3(270) + CH2X(36) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.37
S298 (cal/mol*K) = -6.11
G298 (kcal/mol) = -36.55
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(55), CH2X(36); COXX(63), CO2X3(270); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction COXX(63)+CH2OX2(55)=CO2X3(270)+CH2X(36) 4.400000e+22 0.101 10.134
997. X(1) + SX(360) ⇔ COXX(63) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -7.14
S298 (cal/mol*K) = -8.56
G298 (kcal/mol) = -4.59
! Template reaction: Surface_Dissociation ! Flux pairs: SX(360), CH2OX2(55); SX(360), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(360)=COXX(63)+CH2OX2(55) 7.359755e+22 -0.106 6.489
998. X(1) + SX(361) ⇔ COXX(63) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 5.12
S298 (cal/mol*K) = -8.43
G298 (kcal/mol) = 7.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(361), CH2OX2(55); SX(361), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(361)=COXX(63)+CH2OX2(55) 1.460000e+24 -0.213 12.978
999. O*(11) + SX(362) ⇔ CHOX2(64) + CH2OX2(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -14.69
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -13.57
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH2OX2(55); SX(362), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(362)=CHOX2(64)+CH2OX2(55) 3.298000e+21 0.000 0.000
1000. SX(308) + CH2X(36) ⇔ CHOX2(64) + CH2OX2(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.41
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.41
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH2OX2(55); SX(308), CHOX2(64); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(308)+CH2X(36)=CHOX2(64)+CH2OX2(55) 2.780000e+21 0.101 4.541
1001. X(1) + SX(363) ⇔ CHOX2(64) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.8+15.7+16.6+17.1
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(55.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 52.6 to 55.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.58
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = 15.15
! Template reaction: Surface_Dissociation ! Flux pairs: SX(363), CH2OX2(55); SX(363), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 52.6 to 55.1 kJ/mol to match endothermicity of reaction. X(1)+SX(363)=CHOX2(64)+CH2OX2(55) 7.359755e+22 -0.106 13.166
1002. X(1) + SX(364) ⇔ CHOX2(64) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9+2.3+8.0+10.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(330.585,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 327.7 to 330.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.33
S298 (cal/mol*K) = -4.23
G298 (kcal/mol) = 79.59
! Template reaction: Surface_Dissociation ! Flux pairs: SX(364), CH2OX2(55); SX(364), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 327.7 to 330.6 kJ/mol to match endothermicity of reaction. X(1)+SX(364)=CHOX2(64)+CH2OX2(55) 1.460000e+24 -0.213 79.012
1003. SX(350) ⇔ SX(351) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+9.2+10.3+10.8
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 5.51
S298 (cal/mol*K) = -4.35
G298 (kcal/mol) = 6.81
! Template reaction: Surface_Migration ! Flux pairs: SX(350), SX(351); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(350)=SX(351) 2.500000e+12 0.000 14.465
1004. SX(350) ⇔ SX(365) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+3.7+6.7+8.2
SurfaceArrhenius(A=(5e+12,'s^-1'), n=0, Ea=(171.969,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 41.10
S298 (cal/mol*K) = -8.48
G298 (kcal/mol) = 43.63
! Template reaction: Surface_Migration ! Flux pairs: SX(350), SX(365); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration SX(350)=SX(365) 5.000000e+12 0.000 41.102
1005. SX(350) ⇔ SX(352) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+9.2+10.3+10.8
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = -2.92
S298 (cal/mol*K) = 6.45
G298 (kcal/mol) = -4.84
! Template reaction: Surface_Migration ! Flux pairs: SX(350), SX(352); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! family: Surface_Migration SX(350)=SX(352) 2.500000e+12 0.000 14.465
1006. SX(350) ⇔ SX(314) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+7.8+9.4+10.2
SurfaceArrhenius(A=(5e+12,'s^-1'), n=0, Ea=(93.8277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 22.43
S298 (cal/mol*K) = -10.52
G298 (kcal/mol) = 25.56
! Template reaction: Surface_Migration ! Flux pairs: SX(350), SX(314); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration SX(350)=SX(314) 5.000000e+12 0.000 22.425
1007. X(1) + SX(350) ⇔ O*(11) + SX(349) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+8.1+11.5+13.2
SurfaceArrhenius(A=(1.864e+18,'m^2/(mol*s)'), n=0, Ea=(193.936,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 22.86
S298 (cal/mol*K) = -14.09
G298 (kcal/mol) = 27.06
! Template reaction: Surface_Dissociation ! Flux pairs: SX(350), O*(11); SX(350), SX(349); ! From training reaction 36 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(350)=O*(11)+SX(349) 1.864000e+22 0.000 46.352
1008. X(1) + SX(350) ⇔ SX(360) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+14.2+15.3+15.9
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(58.9774,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate Ea raised from 58.5 to 59.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.98
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = 16.67
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), SX(360); SX(350), SX(360); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate ! Ea raised from 58.5 to 59.0 kJ/mol to match endothermicity of reaction. X(1)+SX(350)=SX(360) 4.270000e+19 0.549 14.096
1009. CO2(4) + SX(350) ⇔ SX(366) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(155.273,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 154.2 to 155.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.86
S298 (cal/mol*K) = -31.54
G298 (kcal/mol) = 46.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(366); SX(350), SX(366); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 154.2 to 155.3 kJ/mol to match endothermicity of reaction. CO2(4)+SX(350)=SX(366) 1.000e-01 0.000 37.111 STICK
1010. CO2(4) + SX(350) ⇔ SX(367) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.62
S298 (cal/mol*K) = -31.78
G298 (kcal/mol) = 11.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(367); SX(350), SX(367); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+SX(350)=SX(367) 1.000e-01 0.000 17.462 STICK
1011. CO2(4) + SX(350) ⇔ SX(368) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(166.76,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 163.1 to 166.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.98
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = 45.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(368); SX(350), SX(368); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 163.1 to 166.8 kJ/mol to match endothermicity of reaction. CO2(4)+SX(350)=SX(368) 1.000e-01 0.000 39.857 STICK
1012. CO2(4) + SX(350) ⇔ SX(369) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(263.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 260.9 to 263.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.35
S298 (cal/mol*K) = -31.86
G298 (kcal/mol) = 71.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(369); SX(350), SX(369); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 260.9 to 263.9 kJ/mol to match endothermicity of reaction. CO2(4)+SX(350)=SX(369) 1.000e-01 0.000 63.082 STICK
1013. CH2O(6) + SX(350) ⇔ SX(370) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.46
S298 (cal/mol*K) = -36.82
G298 (kcal/mol) = 18.44
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(370); SX(350), SX(370); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(350)=SX(370) 5.000e-02 0.000 17.462 STICK
1014. CH2O(6) + SX(350) ⇔ SX(371) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -17.96
S298 (cal/mol*K) = -35.65
G298 (kcal/mol) = -7.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(371); SX(350), SX(371); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(350)=SX(371) 5.000e-02 0.000 17.462 STICK
1015. CH2O(6) + SX(350) ⇔ SX(372) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -18.67
S298 (cal/mol*K) = -38.65
G298 (kcal/mol) = -7.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(372); SX(350), SX(372); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(350)=SX(372) 5.000e-02 0.000 17.462 STICK
1016. CH2O(6) + SX(350) ⇔ SX(373) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(209.754,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 205.1 to 209.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.02
S298 (cal/mol*K) = -30.67
G298 (kcal/mol) = 58.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(373); SX(350), SX(373); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 205.1 to 209.8 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(350)=SX(373) 5.000e-02 0.000 50.132 STICK
1017. HCOOH(7) + SX(350) ⇔ SX(374) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(77.5664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 75.1 to 77.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.94
S298 (cal/mol*K) = -24.32
G298 (kcal/mol) = 25.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(374); SX(350), SX(374); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 75.1 to 77.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(350)=SX(374) 5.000e-02 0.000 18.539 STICK
1018. HCOOH(7) + SX(350) ⇔ SX(375) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.61
S298 (cal/mol*K) = -27.97
G298 (kcal/mol) = 9.95
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(375); SX(350), SX(375); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(350)=SX(375) 5.000e-02 0.000 17.462 STICK
1019. HCOOH(7) + SX(350) ⇔ SX(376) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.55
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = 24.07
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(376); SX(350), SX(376); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(350)=SX(376) 5.000e-02 0.000 17.462 STICK
1020. HCOOH(7) + SX(350) ⇔ SX(377) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(282.628,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 280.7 to 282.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.08
S298 (cal/mol*K) = -27.53
G298 (kcal/mol) = 75.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(377); SX(350), SX(377); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 280.7 to 282.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(350)=SX(377) 5.000e-02 0.000 67.550 STICK
1021. SX(350) + HCOOCH3(9) ⇔ SX(378) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(80.5762,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 78.5 to 80.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.75
S298 (cal/mol*K) = -26.30
G298 (kcal/mol) = 26.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(378); SX(350), SX(378); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 78.5 to 80.6 kJ/mol to match endothermicity of reaction. SX(350)+HCOOCH3(9)=SX(378) 5.000e-02 0.000 19.258 STICK
1022. SX(350) + HCOOCH3(9) ⇔ SX(379) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.42
S298 (cal/mol*K) = -29.96
G298 (kcal/mol) = 11.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(379); SX(350), SX(379); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(350)+HCOOCH3(9)=SX(379) 5.000e-02 0.000 17.462 STICK
1023. SX(350) + HCOOCH3(9) ⇔ SX(380) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.36
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = 25.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(380); SX(350), SX(380); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(350)+HCOOCH3(9)=SX(380) 5.000e-02 0.000 17.462 STICK
1024. SX(350) + HCOOCH3(9) ⇔ SX(381) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(285.637,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 284.0 to 285.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.89
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 76.68
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(381); SX(350), SX(381); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 284.0 to 285.6 kJ/mol to match endothermicity of reaction. SX(350)+HCOOCH3(9)=SX(381) 5.000e-02 0.000 68.269 STICK
1025. H*(10) + SX(350) ⇔ X(1) + SX(382) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+5.7+9.4+11.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(214.62,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 51.30
S298 (cal/mol*K) = 2.71
G298 (kcal/mol) = 50.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(382); SX(350), SX(382); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+SX(350)=X(1)+SX(382) 7.620000e+20 0.000 51.295
1026. O*(11) + SX(350) ⇔ CO*(14) + SX(290) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.87
S298 (cal/mol*K) = 2.12
G298 (kcal/mol) = -6.50
! Template reaction: Surface_Abstraction ! Flux pairs: SX(350), CO*(14); O*(11), SX(290); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(350)=CO*(14)+SX(290) 3.298000e+21 0.000 0.000
1028. O2X2(185) + SX(383) ⇔ O*(11) + SX(350) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -63.17
S298 (cal/mol*K) = 3.83
G298 (kcal/mol) = -64.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(383), SX(350); O2X2(185), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW O2X2(185)+SX(383)=O*(11)+SX(350) 3.628000e+20 0.000 9.685
1029. X(1) + SX(334) ⇔ O*(11) + SX(350) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.0+9.0+11.0
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(227.705,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C=O;VacantSite Exact match found for rate rule [O-C=O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.10
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = 0.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(334), SX(350); SX(334), O*(11); ! From training reaction 28 used for O-C=O;VacantSite ! Exact match found for rate rule [O-C=O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(334)=O*(11)+SX(350) 8.733000e+20 0.000 54.423
1030. X(1) + SX(384) ⇔ O*(11) + SX(350) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -51.18
S298 (cal/mol*K) = -6.20
G298 (kcal/mol) = -49.33
! Template reaction: Surface_Dissociation ! Flux pairs: SX(384), SX(350); SX(384), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(384)=O*(11)+SX(350) 1.178581e+22 0.000 42.547
1031. OH*(12) + SX(350) ⇔ X(1) + SX(385) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.3-3.2+3.5+6.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(384.241,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 383.0 to 384.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.54
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = 92.01
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(385); SX(350), SX(385); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 383.0 to 384.2 kJ/mol to match endothermicity of reaction. OH*(12)+SX(350)=X(1)+SX(385) 7.620000e+20 0.000 91.836
1033. CH2O*(20) + SX(204) ⇔ CO*(14) + SX(350) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -87.52
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -84.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(204), SX(350); CH2O*(20), CO*(14); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(204)=CO*(14)+SX(350) 3.628000e+20 0.000 9.685
1035. X(1) + SX(387) ⇔ CO*(14) + SX(350) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -21.12
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -19.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(387), SX(350); SX(387), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(387)=CO*(14)+SX(350) 7.359755e+22 -0.106 6.489
1036. X(1) + SX(388) ⇔ CO*(14) + SX(350) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -13.33
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = -11.89
! Template reaction: Surface_Dissociation ! Flux pairs: SX(388), SX(350); SX(388), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(388)=CO*(14)+SX(350) 1.460000e+24 -0.213 12.978
1037. CO*(14) + SX(350) ⇔ X(1) + SX(389) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.9-14.7-3.9+1.5
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(617.439,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 147.57
S298 (cal/mol*K) = -16.49
G298 (kcal/mol) = 152.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(350), SX(389); CO*(14), SX(389); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+SX(350)=X(1)+SX(389) 3.799000e+21 0.000 147.571
1038. CO*(14) + SX(350) ⇔ X(1) + SX(390) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1+3.2+8.0+10.4
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(274.895,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 65.70
S298 (cal/mol*K) = 15.24
G298 (kcal/mol) = 61.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(350), SX(390); CO*(14), SX(390); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+SX(350)=X(1)+SX(390) 3.799000e+21 0.000 65.702
1039. CO2*(15) + SX(350) ⇔ X(1) + SX(366) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+10.3+12.9+14.2
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(149.886,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 35.82
S298 (cal/mol*K) = -8.34
G298 (kcal/mol) = 38.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(350), SX(366); CO2*(15), SX(366); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(350)=X(1)+SX(366) 1.243000e+22 0.000 35.824
1040. CO2*(15) + SX(350) ⇔ X(1) + SX(367) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 0.59
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = 3.15
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(350), SX(367); CO2*(15), SX(367); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(350)=X(1)+SX(367) 2.325841e+22 0.000 11.530
1041. CO2*(15) + SX(350) ⇔ X(1) + SX(368) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+11.0+13.7+15.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(159.502,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 158.7 to 159.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.94
S298 (cal/mol*K) = 2.25
G298 (kcal/mol) = 37.27
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(350), SX(368); CO2*(15), SX(368); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 158.7 to 159.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(350)=X(1)+SX(368) 6.250000e+24 -0.475 38.122
1042. CO2*(15) + SX(350) ⇔ X(1) + SX(369) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+6.0+10.3+12.5
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(256.679,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 256.5 to 256.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.31
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = 63.89
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(350), SX(369); CO2*(15), SX(369); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 256.5 to 256.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(350)=X(1)+SX(369) 6.250000e+24 -0.475 61.348
1043. CO2*(15) + SX(350) ⇔ O*(11) + SX(391) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -3.78
S298 (cal/mol*K) = -10.60
G298 (kcal/mol) = -0.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(350), SX(391); CO2*(15), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(350)=O*(11)+SX(391) 3.628000e+20 0.000 9.685
1044. CO2*(15) + SX(350) ⇔ CO*(14) + SX(334) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.61
S298 (cal/mol*K) = -14.86
G298 (kcal/mol) = 11.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(350), SX(334); CO2*(15), CO*(14); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(350)=CO*(14)+SX(334) 3.628000e+20 0.000 9.685
1045. CO2*(15) + SX(350) ⇔ O*(11) + SX(388) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+12.2+13.6+14.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(83.8755,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 20.05
S298 (cal/mol*K) = -10.48
G298 (kcal/mol) = 23.17
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(350), SX(388); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(350)=O*(11)+SX(388) 3.628000e+20 0.000 20.047
1046. CO2*(15) + SX(350) ⇔ CO*(14) + SX(336) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+13.1+14.2+14.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(66.9975,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 66.6 to 67.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.92
S298 (cal/mol*K) = -11.02
G298 (kcal/mol) = 19.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(350), SX(336); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 66.6 to 67.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(350)=CO*(14)+SX(336) 3.628000e+20 0.000 16.013
1047. HCO*(16) + SX(350) ⇔ X(1) + SX(392) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+4.1+8.4+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(244.483,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 243.6 to 244.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.23
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = 58.84
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(350), SX(392); HCO*(16), SX(392); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 243.6 to 244.5 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(350)=X(1)+SX(392) 7.620000e+20 0.000 58.433
1048. HCO*(16) + SX(350) ⇔ X(1) + SX(393) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.7-3.4+3.3+6.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(388.79,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 92.92
S298 (cal/mol*K) = 1.87
G298 (kcal/mol) = 92.37
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(350), SX(393); HCO*(16), SX(393); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+SX(350)=X(1)+SX(393) 7.620000e+20 0.000 92.923
1049. HCO*(16) + SX(350) ⇔ X(1) + SX(394) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+4.9+8.9+10.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(230.203,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 229.8 to 230.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.93
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = 55.66
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(394); SX(350), SX(394); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 229.8 to 230.2 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(350)=X(1)+SX(394) 7.620000e+20 0.000 55.020
1050. HCOO*(17) + SX(350) ⇔ X(1) + SX(395) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-2.7+3.8+7.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(375.216,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 373.4 to 375.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.24
S298 (cal/mol*K) = 3.78
G298 (kcal/mol) = 88.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(395); SX(350), SX(395); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 373.4 to 375.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(350)=X(1)+SX(395) 7.620000e+20 0.000 89.679
1051. COOH*(18) + SX(350) ⇔ X(1) + SX(396) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+7.0+10.3+11.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(189.585,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 187.9 to 189.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.91
S298 (cal/mol*K) = -8.42
G298 (kcal/mol) = 47.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(350), SX(396); COOH*(18), SX(396); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 187.9 to 189.6 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(350)=X(1)+SX(396) 7.620000e+20 0.000 45.312
1052. COOH*(18) + SX(350) ⇔ X(1) + SX(397) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.3-4.2+2.8+6.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(403.467,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 96.43
S298 (cal/mol*K) = -1.55
G298 (kcal/mol) = 96.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(350), SX(397); COOH*(18), SX(397); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+SX(350)=X(1)+SX(397) 7.620000e+20 0.000 96.431
1053. COOH*(18) + SX(350) ⇔ X(1) + SX(398) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+6.5+9.9+11.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(199.5,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 47.68
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = 48.87
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(398); SX(350), SX(398); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+SX(350)=X(1)+SX(398) 7.620000e+20 0.000 47.682
1054. HCOOH*(19) + SX(350) ⇔ X(1) + SX(374) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+11.7+14.0+15.1
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(129.991,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 127.6 to 130.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.49
S298 (cal/mol*K) = 8.82
G298 (kcal/mol) = 27.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(350), SX(374); HCOOH*(19), SX(374); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 127.6 to 130.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(350)=X(1)+SX(374) 3.061600e+22 0.000 31.069
1055. HCOOH*(19) + SX(350) ⇔ X(1) + SX(375) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+15.1+16.2+16.7
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(61.6989,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 59.3 to 61.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.16
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = 12.62
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(350), SX(375); HCOOH*(19), SX(375); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 59.3 to 61.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(350)=X(1)+SX(375) 2.176000e+22 0.000 14.746
1056. HCOOH*(19) + SX(350) ⇔ X(1) + SX(376) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+13.2+15.3+16.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(121.257,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 117.6 to 121.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.10
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = 26.75
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(350), SX(376); HCOOH*(19), SX(376); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 117.6 to 121.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(350)=X(1)+SX(376) 3.234000e+23 0.000 28.981
1057. HCOOH*(19) + SX(350) ⇔ X(1) + SX(377) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5+2.0+7.8+10.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(335.052,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 333.2 to 335.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.63
S298 (cal/mol*K) = 5.61
G298 (kcal/mol) = 77.95
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(350), SX(377); HCOOH*(19), SX(377); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 333.2 to 335.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(350)=X(1)+SX(377) 3.234000e+23 0.000 80.079
1058. HCOOH*(19) + SX(350) ⇔ O*(11) + SX(399) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.83
S298 (cal/mol*K) = 2.95
G298 (kcal/mol) = -0.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(350), SX(399); HCOOH*(19), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(350)=O*(11)+SX(399) 1.814000e+20 0.000 9.685
1059. HCOOH*(19) + SX(350) ⇔ CO*(14) + SX(341) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.51
S298 (cal/mol*K) = 5.31
G298 (kcal/mol) = 4.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(350), SX(341); HCOOH*(19), CO*(14); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(350)=CO*(14)+SX(341) 1.814000e+20 0.000 9.685
1060. HCOOH*(19) + SX(350) ⇔ O*(11) + SX(400) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+10.9+12.7+13.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(102.613,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 101.0 to 102.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.15
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = 23.82
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(350), SX(400); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 101.0 to 102.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(350)=O*(11)+SX(400) 1.814000e+20 0.000 24.525
1061. HCOOH*(19) + SX(350) ⇔ CO*(14) + SX(343) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+11.8+13.3+14.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(85.9278,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 84.8 to 85.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.28
S298 (cal/mol*K) = -2.03
G298 (kcal/mol) = 20.88
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(350), SX(343); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 84.8 to 85.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(350)=CO*(14)+SX(343) 1.814000e+20 0.000 20.537
1062. CH2O*(20) + SX(350) ⇔ X(1) + SX(370) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+14.1+15.6+16.3
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(83.4716,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.95
S298 (cal/mol*K) = -17.36
G298 (kcal/mol) = 25.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(350), SX(370); CH2O*(20), SX(370); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(350)=X(1)+SX(370) 3.061600e+22 0.000 19.950
1063. CH2O*(20) + SX(350) ⇔ X(1) + SX(371) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -5.47
S298 (cal/mol*K) = -16.18
G298 (kcal/mol) = -0.64
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(350), SX(371); CH2O*(20), SX(371); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(350)=X(1)+SX(371) 2.176000e+22 0.000 2.998
1064. CH2O*(20) + SX(350) ⇔ X(1) + SX(372) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -6.18
S298 (cal/mol*K) = -19.19
G298 (kcal/mol) = -0.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(350), SX(372); CH2O*(20), SX(372); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(350)=X(1)+SX(372) 3.234000e+23 0.000 18.910
1065. CH2O*(20) + SX(350) ⇔ X(1) + SX(373) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+6.0+10.5+12.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(258.959,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 257.4 to 259.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.51
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = 64.85
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(350), SX(373); CH2O*(20), SX(373); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 257.4 to 259.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(350)=X(1)+SX(373) 3.234000e+23 0.000 61.893
1066. CH2O*(20) + SX(350) ⇔ O*(11) + SX(401) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -13.18
S298 (cal/mol*K) = -13.68
G298 (kcal/mol) = -9.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(350), SX(401); CH2O*(20), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(350)=O*(11)+SX(401) 1.814000e+20 0.000 9.685
1067. CH2O*(20) + SX(350) ⇔ CO*(14) + SX(338) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.49
S298 (cal/mol*K) = -19.42
G298 (kcal/mol) = -1.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(350), SX(338); CH2O*(20), CO*(14); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(350)=CO*(14)+SX(338) 1.814000e+20 0.000 9.685
1068. CH2O*(20) + SX(350) ⇔ O*(11) + SX(402) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -13.78
S298 (cal/mol*K) = -21.07
G298 (kcal/mol) = -7.50
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(350), SX(402); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(350)=O*(11)+SX(402) 1.814000e+20 0.000 9.685
1069. CH2O*(20) + SX(350) ⇔ CO*(14) + SX(339) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.48
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = -10.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(350), SX(339); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(350)=CO*(14)+SX(339) 1.814000e+20 0.000 9.685
1070. CH3O*(21) + SX(350) ⇔ X(1) + SX(403) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.8-3.5+3.3+6.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(389.833,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 389.1 to 389.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.00
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = 93.03
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(403); SX(350), SX(403); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 389.1 to 389.8 kJ/mol to match endothermicity of reaction. CH3O*(21)+SX(350)=X(1)+SX(403) 7.620000e+20 0.000 93.172
1071. CH3O2*(22) + SX(350) ⇔ X(1) + SX(404) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.6-4.4+2.7+6.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(407.054,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 403.5 to 407.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.43
S298 (cal/mol*K) = -8.44
G298 (kcal/mol) = 98.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(404); SX(350), SX(404); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 403.5 to 407.1 kJ/mol to match endothermicity of reaction. CH3O2*(22)+SX(350)=X(1)+SX(404) 7.620000e+20 0.000 97.288
1072. O*(11) + SX(405) ⇔ COXX(63) + SX(350) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.75
S298 (cal/mol*K) = 1.87
G298 (kcal/mol) = -5.31
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(350); SX(405), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(405)=COXX(63)+SX(350) 3.298000e+21 0.000 0.000
1073. CO*(14) + SX(360) ⇔ COXX(63) + SX(350) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.14
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = -12.22
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), SX(350); SX(360), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(360)=COXX(63)+SX(350) 1.390000e+21 0.101 4.541
1074. CH2O*(20) + SX(274) ⇔ COXX(63) + SX(350) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -92.02
S298 (cal/mol*K) = -15.08
G298 (kcal/mol) = -87.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(274), SX(350); CH2O*(20), COXX(63); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(274)=COXX(63)+SX(350) 1.814000e+20 0.000 9.685
1075. CO2X3(270) + SX(383) ⇔ COXX(63) + SX(350) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.0+10.9+12.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(163.626,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 39.11
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = 36.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(383), SX(350); CO2X3(270), COXX(63); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X3(270)+SX(383)=COXX(63)+SX(350) 3.628000e+20 0.000 39.108
1076. X(1) + SX(406) ⇔ COXX(63) + SX(350) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.26
S298 (cal/mol*K) = -1.72
G298 (kcal/mol) = -31.75
! Template reaction: Surface_Dissociation ! Flux pairs: SX(406), SX(350); SX(406), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(406)=COXX(63)+SX(350) 7.359755e+22 -0.106 6.489
1077. X(1) + SX(407) ⇔ COXX(63) + SX(350) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.70
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -6.34
! Template reaction: Surface_Dissociation ! Flux pairs: SX(407), SX(350); SX(407), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(407)=COXX(63)+SX(350) 1.460000e+24 -0.213 12.978
1078. COXX(63) + SX(350) ⇔ X(1) + SX(408) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.2-5.7+1.8+5.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(431.784,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 429.3 to 431.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.61
S298 (cal/mol*K) = 18.54
G298 (kcal/mol) = 97.08
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(408); SX(350), SX(408); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 429.3 to 431.8 kJ/mol to match endothermicity of reaction. COXX(63)+SX(350)=X(1)+SX(408) 7.620000e+20 0.000 103.199
1079. CHOX2(64) + SX(350) ⇔ O*(11) + SX(409) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -16.34
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -16.28
! Template reaction: Surface_Abstraction ! Flux pairs: SX(350), O*(11); CHOX2(64), SX(409); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(350)=O*(11)+SX(409) 1.390000e+21 0.101 4.541
1080. CHOX2(64) + SX(350) ⇔ CO*(14) + SX(363) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = -7.52
! Template reaction: Surface_Abstraction ! Flux pairs: SX(350), CO*(14); CHOX2(64), SX(363); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(350)=CO*(14)+SX(363) 1.390000e+21 0.101 4.541
1081. CH2O*(20) + SX(311) ⇔ CHOX2(64) + SX(350) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -46.74
S298 (cal/mol*K) = -17.13
G298 (kcal/mol) = -41.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(311), SX(350); CH2O*(20), CHOX2(64); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(311)=CHOX2(64)+SX(350) 1.814000e+20 0.000 9.685
1082. SX(308) + SX(383) ⇔ CHOX2(64) + SX(350) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.33
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = -0.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(383), SX(350); SX(308), CHOX2(64); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(308)+SX(383)=CHOX2(64)+SX(350) 3.628000e+20 0.000 9.685
1083. X(1) + SX(410) ⇔ CHOX2(64) + SX(350) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.80
S298 (cal/mol*K) = -2.65
G298 (kcal/mol) = -12.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(410), SX(350); SX(410), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(410)=CHOX2(64)+SX(350) 7.359755e+22 -0.106 6.489
1084. X(1) + SX(411) ⇔ CHOX2(64) + SX(350) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+5.2+9.9+12.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(273.903,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 65.46
S298 (cal/mol*K) = 3.30
G298 (kcal/mol) = 64.48
! Template reaction: Surface_Dissociation ! Flux pairs: SX(411), SX(350); SX(411), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(411)=CHOX2(64)+SX(350) 1.460000e+24 -0.213 65.464
1085. CHOX2(64) + SX(350) ⇔ X(1) + SX(412) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.0-9.1-0.4+3.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(496.59,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 118.69
S298 (cal/mol*K) = 8.79
G298 (kcal/mol) = 116.07
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(412); SX(350), SX(412); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CHOX2(64)+SX(350)=X(1)+SX(412) 7.620000e+20 0.000 118.688
1086. CH2OX2(55) + SX(350) ⇔ X(1) + SX(413) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+6.9+10.2+11.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(191.576,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 45.79
S298 (cal/mol*K) = 5.24
G298 (kcal/mol) = 44.23
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(413); SX(350), SX(413); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CH2OX2(55)+SX(350)=X(1)+SX(413) 7.620000e+20 0.000 45.788
1087. CH2OX2(55) + SX(350) ⇔ X(1) + SX(414) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.0-4.1+2.9+6.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(401.388,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 95.93
S298 (cal/mol*K) = 13.07
G298 (kcal/mol) = 92.04
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(414); SX(350), SX(414); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CH2OX2(55)+SX(350)=X(1)+SX(414) 7.620000e+20 0.000 95.934
1088. SX(350) + SX(350) ⇔ X(1) + SX(415) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+4.1+8.4+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(243.925,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 241.1 to 243.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.61
S298 (cal/mol*K) = -0.38
G298 (kcal/mol) = 57.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(350), SX(415); SX(350), SX(415); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 241.1 to 243.9 kJ/mol to match endothermicity of reaction. SX(350)+SX(350)=X(1)+SX(415) 7.620000e+20 0.000 58.299
1089. SX(350) + SX(350) ⇔ X(1) + SX(416) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.8-3.5+3.3+6.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(389.658,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 386.2 to 389.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.31
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = 92.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(350), SX(416); SX(350), SX(416); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 386.2 to 389.7 kJ/mol to match endothermicity of reaction. SX(350)+SX(350)=X(1)+SX(416) 7.620000e+20 0.000 93.131
1090. SX(56) ⇔ O*(11) + CH2OX(57) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.1-3.4+1.9+4.6
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(298.466,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 298.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.91
S298 (cal/mol*K) = 3.83
G298 (kcal/mol) = 69.77
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(56), O*(11); SX(56), CH2OX(57); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 298.5 kJ/mol to match endothermicity of reaction. SX(56)=O*(11)+CH2OX(57) 8.960000e+10 0.422 71.335
1091. SX(56) ⇔ SX(290) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+0.5+4.5+6.5
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(226.951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 54.24
S298 (cal/mol*K) = 16.21
G298 (kcal/mol) = 49.41
! Template reaction: Surface_Migration ! Flux pairs: SX(56), SX(290); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(56)=SX(290) 2.500000e+12 0.000 54.243
1092. X(1) + SX(56) ⇔ H*(10) + HOCOXX(65) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+5.4+9.5+11.5
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(232.709,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 232.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.03
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = 55.51
! Template reaction: Surface_Dissociation ! Flux pairs: SX(56), HOCOXX(65); SX(56), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 232.7 kJ/mol to match endothermicity of reaction. X(1)+SX(56)=H*(10)+HOCOXX(65) 3.710000e+21 0.000 55.619
1093. CO2(4) + SX(56) ⇔ SX(417) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(240.385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 237.6 to 240.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.80
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = 59.44
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(417); SX(56), SX(417); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 237.6 to 240.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(56)=SX(417) 1.000e-01 0.000 57.453 STICK
1094. CO2(4) + SX(56) ⇔ SX(418) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(278.996,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 276.1 to 279.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.98
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = 69.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(418); SX(56), SX(418); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 276.1 to 279.0 kJ/mol to match endothermicity of reaction. CO2(4)+SX(56)=SX(418) 1.000e-01 0.000 66.682 STICK
1095. CO2(4) + SX(56) ⇔ SX(419) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(317.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 314.6 to 317.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.20
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = 77.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(419); SX(56), SX(419); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 314.6 to 317.8 kJ/mol to match endothermicity of reaction. CO2(4)+SX(56)=SX(419) 1.000e-01 0.000 75.954 STICK
1096. CO2(4) + SX(56) ⇔ SX(420) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(531.704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 530.1 to 531.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 126.70
S298 (cal/mol*K) = -13.31
G298 (kcal/mol) = 130.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(420); SX(56), SX(420); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 530.1 to 531.7 kJ/mol to match endothermicity of reaction. CO2(4)+SX(56)=SX(420) 1.000e-01 0.000 127.080 STICK
1097. CH2O(6) + SX(56) ⇔ SX(341) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(138.875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 136.5 to 138.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.63
S298 (cal/mol*K) = -9.76
G298 (kcal/mol) = 35.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(341); SX(56), SX(341); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 136.5 to 138.9 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(56)=SX(341) 5.000e-02 0.000 33.192 STICK
1098. CH2O(6) + SX(56) ⇔ SX(343) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(197.298,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 194.1 to 197.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.40
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = 51.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(343); SX(56), SX(343); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 194.1 to 197.3 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(56)=SX(343) 5.000e-02 0.000 47.155 STICK
1099. CH2O(6) + SX(56) ⇔ SX(342) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(120.816,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 118.3 to 120.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.27
S298 (cal/mol*K) = -18.53
G298 (kcal/mol) = 33.79
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(342); SX(56), SX(342); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 118.3 to 120.8 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(56)=SX(342) 5.000e-02 0.000 28.876 STICK
1100. CH2O(6) + SX(56) ⇔ SX(344) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(476.099,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 474.4 to 476.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 113.38
S298 (cal/mol*K) = -16.28
G298 (kcal/mol) = 118.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(344); SX(56), SX(344); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 474.4 to 476.1 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(56)=SX(344) 5.000e-02 0.000 113.790 STICK
1101. HCOOH(7) + SX(56) ⇔ SX(421) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(195.894,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 194.9 to 195.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.58
S298 (cal/mol*K) = -8.19
G298 (kcal/mol) = 49.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(421); SX(56), SX(421); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 194.9 to 195.9 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(56)=SX(421) 5.000e-02 0.000 46.820 STICK
1102. HCOOH(7) + SX(56) ⇔ SX(422) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(277.041,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 276.0 to 277.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.97
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = 68.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(422); SX(56), SX(422); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 276.0 to 277.0 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(56)=SX(422) 5.000e-02 0.000 66.214 STICK DUPLICATE
1103. HCOOH(7) + SX(56) ⇔ SX(422) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(277.041,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 276.0 to 277.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.97
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = 68.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(422); SX(56), SX(422); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 276.0 to 277.0 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(56)=SX(422) 5.000e-02 0.000 66.214 STICK DUPLICATE
1104. HCOOH(7) + SX(56) ⇔ SX(423) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(549.911,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 131.43
S298 (cal/mol*K) = -13.14
G298 (kcal/mol) = 135.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(423); SX(56), SX(423); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(56)=SX(423) 5.000e-02 0.000 131.432 STICK
1105. SX(56) + HCOOCH3(9) ⇔ SX(424) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(198.904,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 198.3 to 198.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.39
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = 50.01
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(424); SX(56), SX(424); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 198.3 to 198.9 kJ/mol to match endothermicity of reaction. SX(56)+HCOOCH3(9)=SX(424) 5.000e-02 0.000 47.539 STICK
1106. SX(56) + HCOOCH3(9) ⇔ SX(425) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(280.051,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 279.4 to 280.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.78
S298 (cal/mol*K) = -11.41
G298 (kcal/mol) = 70.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(425); SX(56), SX(425); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 279.4 to 280.1 kJ/mol to match endothermicity of reaction. SX(56)+HCOOCH3(9)=SX(425) 5.000e-02 0.000 66.934 STICK
1107. SX(56) + HCOOCH3(9) ⇔ SX(426) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(280.051,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 279.4 to 280.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.78
S298 (cal/mol*K) = -11.41
G298 (kcal/mol) = 70.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(426); SX(56), SX(426); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 279.4 to 280.1 kJ/mol to match endothermicity of reaction. SX(56)+HCOOCH3(9)=SX(426) 5.000e-02 0.000 66.934 STICK
1108. SX(56) + HCOOCH3(9) ⇔ SX(427) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(553.302,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 132.24
S298 (cal/mol*K) = -15.12
G298 (kcal/mol) = 136.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(427); SX(56), SX(427); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(56)+HCOOCH3(9)=SX(427) 5.000e-02 0.000 132.242 STICK
1109. H2X(53) + HOCOXX(65) ⇔ H*(10) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -59.08
S298 (cal/mol*K) = -23.07
G298 (kcal/mol) = -52.20
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(56); H2X(53), H*(10); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(53)+HOCOXX(65)=H*(10)+SX(56) 2.073936e+17 0.937 29.088
1110. HO2X(187) + CHOX2(64) ⇔ O*(11) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -120.83
S298 (cal/mol*K) = -9.26
G298 (kcal/mol) = -118.07
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), SX(56); HO2X(187), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(187)+CHOX2(64)=O*(11)+SX(56) 1.390000e+21 0.101 4.541
1111. O2X2(185) + CH2OX(57) ⇔ O*(11) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -120.10
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -118.38
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(56); O2X2(185), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CH2OX(57)=O*(11)+SX(56) 2.780000e+21 0.101 4.541
1112. O*(11) + SX(56) ⇔ OH*(12) + HOCOXX(65) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+4.7+9.0+11.1
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(245.971,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 family: Surface_Abstraction Ea raised from 0.0 to 246.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.45
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = 57.62
! Template reaction: Surface_Abstraction ! Flux pairs: SX(56), HOCOXX(65); O*(11), OH*(12); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 246.0 kJ/mol to match endothermicity of reaction. O*(11)+SX(56)=OH*(12)+HOCOXX(65) 3.298000e+21 0.000 58.788
1113. X(1) + SX(286) ⇔ O*(11) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+8.4+11.8+13.5
SurfaceArrhenius(A=(3.728e+18,'m^2/(mol*s)'), n=0, Ea=(193.936,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 36 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -49.81
S298 (cal/mol*K) = -27.33
G298 (kcal/mol) = -41.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(286), SX(56); SX(286), O*(11); ! From training reaction 36 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(286)=O*(11)+SX(56) 3.728000e+22 0.000 46.352
1114. X(1) + SX(288) ⇔ O*(11) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -117.54
S298 (cal/mol*K) = -26.92
G298 (kcal/mol) = -109.51
! Template reaction: Surface_Dissociation ! Flux pairs: SX(288), SX(56); SX(288), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(288)=O*(11)+SX(56) 1.178581e+22 0.000 42.547
1115. H2O2X(191) + CHOX2(64) ⇔ OH*(12) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [HO-OH;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -106.85
S298 (cal/mol*K) = -13.56
G298 (kcal/mol) = -102.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHOX2(64), SX(56); H2O2X(191), OH*(12); ! Estimated using template [O-R;*=C] for rate rule [HO-OH;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(191)+CHOX2(64)=OH*(12)+SX(56) 2.073936e+17 0.937 29.088
1116. H2O*(13) + HOCOXX(65) ⇔ OH*(12) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -37.40
S298 (cal/mol*K) = -14.54
G298 (kcal/mol) = -33.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(56); H2O*(13), OH*(12); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+HOCOXX(65)=OH*(12)+SX(56) 2.073936e+17 0.937 29.088
1117. O*(11) + SX(365) ⇔ CO*(14) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -101.21
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -99.54
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(56); SX(365), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(365)=CO*(14)+SX(56) 3.298000e+21 0.000 0.000
1119. HCO*(16) + HOCOXX(65) ⇔ CO*(14) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.29
S298 (cal/mol*K) = -8.29
G298 (kcal/mol) = -57.82
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), SX(56); HCO*(16), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+HOCOXX(65)=CO*(14)+SX(56) 2.141079e+21 0.051 2.271
1120. X(1) + SX(428) ⇔ CO*(14) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -51.48
S298 (cal/mol*K) = -25.99
G298 (kcal/mol) = -43.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(428), SX(56); SX(428), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(428)=CO*(14)+SX(56) 7.359755e+22 -0.106 6.489
1121. X(1) + SX(429) ⇔ CO*(14) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -77.43
S298 (cal/mol*K) = -21.81
G298 (kcal/mol) = -70.93
! Template reaction: Surface_Dissociation ! Flux pairs: SX(429), SX(56); SX(429), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(429)=CO*(14)+SX(56) 1.460000e+24 -0.213 12.978
1122. CO*(14) + SX(56) ⇔ X(1) + SX(266) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.4-16.4-5.1+0.6
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(650.437,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 155.46
S298 (cal/mol*K) = 11.17
G298 (kcal/mol) = 152.13
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(266); CO*(14), SX(266); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+SX(56)=X(1)+SX(266) 3.799000e+21 0.000 155.458
1123. CO*(14) + SX(56) ⇔ X(1) + SX(267) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.3-10.8-1.4+3.4
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(544.155,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 130.06
S298 (cal/mol*K) = 33.79
G298 (kcal/mol) = 119.99
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(267); CO*(14), SX(267); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+SX(56)=X(1)+SX(267) 3.799000e+21 0.000 130.056
1124. CO2*(15) + SX(56) ⇔ X(1) + SX(417) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+5.9+10.0+12.0
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(233.311,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 55.76
S298 (cal/mol*K) = 14.34
G298 (kcal/mol) = 51.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(417); CO2*(15), SX(417); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(56)=X(1)+SX(417) 1.243000e+22 0.000 55.763
1125. CO2*(15) + SX(56) ⇔ X(1) + SX(418) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+4.2+8.9+11.3
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(271.739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 271.7 to 271.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.94
S298 (cal/mol*K) = 9.97
G298 (kcal/mol) = 61.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(418); CO2*(15), SX(418); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 271.7 to 271.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(56)=X(1)+SX(418) 2.325841e+22 0.000 64.947
1126. CO2*(15) + SX(56) ⇔ X(1) + SX(419) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9+3.2+8.5+11.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(310.536,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 310.3 to 310.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.16
S298 (cal/mol*K) = 14.73
G298 (kcal/mol) = 69.77
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(419); CO2*(15), SX(419); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 310.3 to 310.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(56)=X(1)+SX(419) 6.250000e+24 -0.475 74.220
1127. CO2*(15) + SX(56) ⇔ X(1) + SX(420) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.4-8.1+1.0+5.5
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(525.784,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 125.67
S298 (cal/mol*K) = 9.88
G298 (kcal/mol) = 122.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(420); CO2*(15), SX(420); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(56)=X(1)+SX(420) 6.250000e+24 -0.475 125.665
1128. CO2*(15) + SX(56) ⇔ O*(11) + SX(430) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+9.6+12.0+13.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(132.296,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 31.62
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = 33.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(430); CO2*(15), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=O*(11)+SX(430) 3.628000e+20 0.000 31.620
1129. CO2*(15) + SX(56) ⇔ CHOX2(64) + CHO3X(104) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.5+2.0+6.9+9.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(277.802,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 66.40
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = 67.06
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CHO3X(104); CO2*(15), CHOX2(64); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=CHOX2(64)+CHO3X(104) 3.628000e+20 0.000 66.396
1130. CO2*(15) + SX(56) ⇔ CO3X2(278) + CH2OX(57) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.2-3.8+3.0+6.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(390.256,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 93.27
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = 92.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CO3X2(278); CO2*(15), CH2OX(57); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=CO3X2(278)+CH2OX(57) 3.628000e+20 0.000 93.273
1131. CO2*(15) + SX(56) ⇔ HCOO*(17) + HOCOXX(65) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+4.0+8.2+10.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(240.065,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 57.38
S298 (cal/mol*K) = -12.81
G298 (kcal/mol) = 61.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), HOCOXX(65); CO2*(15), HCOO*(17); ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=HCOO*(17)+HOCOXX(65) 3.628000e+20 0.000 57.377
1132. CO2*(15) + SX(56) ⇔ O*(11) + SX(429) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-1.8+4.3+7.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(352.069,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 84.15
S298 (cal/mol*K) = 6.49
G298 (kcal/mol) = 82.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(429); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=O*(11)+SX(429) 3.628000e+20 0.000 84.146
1133. CO2*(15) + SX(56) ⇔ CHOX2(64) + CHO3X(105) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.7-16.1-5.2+0.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(624.879,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 149.35
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = 149.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CHO3X(105); CO2*(15), CHOX2(64); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=CHOX2(64)+CHO3X(105) 3.628000e+20 0.000 149.350
1134. CO2*(15) + SX(56) ⇔ CO3X2(279) + CH2OX(57) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.9-19.2-7.3-1.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(683.853,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 163.44
S298 (cal/mol*K) = 6.95
G298 (kcal/mol) = 161.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CO3X2(279); CO2*(15), CH2OX(57); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=CO3X2(279)+CH2OX(57) 3.628000e+20 0.000 163.445
1135. CO2*(15) + SX(56) ⇔ COOH*(18) + HOCOXX(65) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+3.3+7.7+9.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(254.574,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 60.84
S298 (cal/mol*K) = -3.10
G298 (kcal/mol) = 61.77
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), HOCOXX(65); CO2*(15), COOH*(18); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=COOH*(18)+HOCOXX(65) 3.628000e+20 0.000 60.845
1136. HOCOXX(65) + CH2O*(20) ⇔ HCO*(16) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -61.49
S298 (cal/mol*K) = -16.68
G298 (kcal/mol) = -56.52
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(56); CH2O*(20), HCO*(16); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+CH2O*(20)=HCO*(16)+SX(56) 2.073936e+17 0.937 29.088
1137. HCO*(16) + SX(56) ⇔ X(1) + SX(304) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.6-6.9+1.1+5.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(454.566,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 108.64
S298 (cal/mol*K) = 17.11
G298 (kcal/mol) = 103.54
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(304); HCO*(16), SX(304); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+SX(56)=X(1)+SX(304) 7.620000e+20 0.000 108.644
1138. HCO*(16) + SX(56) ⇔ X(1) + SX(305) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.9-17.5-6.0-0.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(658.05,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 157.28
S298 (cal/mol*K) = 20.42
G298 (kcal/mol) = 151.19
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(305); HCO*(16), SX(305); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+SX(56)=X(1)+SX(305) 7.620000e+20 0.000 157.278
1139. CHOX2(64) + SX(195) ⇔ HCOO*(17) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -13.91
G298 (kcal/mol) = -120.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(195), SX(56); CHOX2(64), HCOO*(17); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(195)=HCOO*(17)+SX(56) 1.036968e+17 0.937 29.088
1140. HOCOXX(65) + HCOOH*(19) ⇔ HCOO*(17) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.61
S298 (cal/mol*K) = -12.76
G298 (kcal/mol) = -45.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(56); HOCOXX(65), HCOO*(17); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+HCOOH*(19)=HCOO*(17)+SX(56) 1.036968e+17 0.937 29.088
1141. CHOX2(64) + SX(198) ⇔ COOH*(18) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -44.37
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = -44.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(198), SX(56); CHOX2(64), COOH*(18); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(198)=COOH*(18)+SX(56) 2.073936e+17 0.937 29.088
1142. HOCOXX(65) + HCOOH*(19) ⇔ COOH*(18) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -46.15
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -45.24
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(56); HOCOXX(65), COOH*(18); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW HOCOXX(65)+HCOOH*(19)=COOH*(18)+SX(56) 1.036968e+17 0.937 29.088
1143. COOH*(18) + SX(56) ⇔ X(1) + SX(431) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.8-4.0+3.0+6.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(398.825,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 95.32
S298 (cal/mol*K) = 10.75
G298 (kcal/mol) = 92.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(431); COOH*(18), SX(431); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+SX(56)=X(1)+SX(431) 7.620000e+20 0.000 95.322
1144. COOH*(18) + SX(56) ⇔ X(1) + SX(432) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -53.4-18.3-6.5-0.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(672.726,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 160.79
S298 (cal/mol*K) = 17.00
G298 (kcal/mol) = 155.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(432); COOH*(18), SX(432); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+SX(56)=X(1)+SX(432) 7.620000e+20 0.000 160.785
1145. HCOOH*(19) + SX(56) ⇔ X(1) + SX(421) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+5.5+9.8+12.0
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(248.319,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 247.4 to 248.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.13
S298 (cal/mol*K) = 24.95
G298 (kcal/mol) = 51.69
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(421); HCOOH*(19), SX(421); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 247.4 to 248.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(56)=X(1)+SX(421) 3.061600e+22 0.000 59.350
1146. HCOOH*(19) + SX(56) ⇔ X(1) + SX(422) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1+1.1+6.9+9.7
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(329.466,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 328.5 to 329.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.52
S298 (cal/mol*K) = 23.72
G298 (kcal/mol) = 71.45
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(422); HCOOH*(19), SX(422); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 328.5 to 329.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(56)=X(1)+SX(422) 2.176000e+22 0.000 78.744 DUPLICATE
1147. HCOOH*(19) + SX(56) ⇔ X(1) + SX(422) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9+2.3+8.0+10.9
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(329.466,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 328.5 to 329.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.52
S298 (cal/mol*K) = 23.72
G298 (kcal/mol) = 71.45
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(422); HCOOH*(19), SX(422); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 328.5 to 329.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(56)=X(1)+SX(422) 3.234000e+23 0.000 78.744 DUPLICATE
1148. HCOOH*(19) + SX(56) ⇔ X(1) + SX(423) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.4-12.0-1.5+3.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(602.42,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 143.98
S298 (cal/mol*K) = 20.00
G298 (kcal/mol) = 138.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(423); HCOOH*(19), SX(423); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(56)=X(1)+SX(423) 3.234000e+23 0.000 143.982
1149. HCOOH*(19) + SX(56) ⇔ O*(11) + SX(433) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+5.0+8.7+10.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(216.137,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 51.66
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 48.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(433); HCOOH*(19), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(56)=O*(11)+SX(433) 1.814000e+20 0.000 51.658
1150. HCOOH*(19) + SX(56) ⇔ CHOX2(64) + SX(153) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.4-1.1+4.7+7.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(331.505,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 331.0 to 331.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.11
S298 (cal/mol*K) = 11.84
G298 (kcal/mol) = 75.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(153); HCOOH*(19), CHOX2(64); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 331.0 to 331.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(56)=CHOX2(64)+SX(153) 1.814000e+20 0.000 79.232
1151. HCOOH*(19) + SX(56) ⇔ CH2OX(57) + SX(286) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.3-2.0+4.1+7.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(350.074,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 349.1 to 350.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.43
S298 (cal/mol*K) = 18.37
G298 (kcal/mol) = 77.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(286); HCOOH*(19), CH2OX(57); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 349.1 to 350.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(56)=CH2OX(57)+SX(286) 1.814000e+20 0.000 83.670
1152. HCOOH*(19) + SX(56) ⇔ HOCOXX(65) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4+0.9+6.0+8.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(293.431,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 70.13
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = 68.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CH3O2*(22); HCOOH*(19), HOCOXX(65); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(56)=HOCOXX(65)+CH3O2*(22) 1.814000e+20 0.000 70.132
1153. HCOOH*(19) + SX(56) ⇔ O*(11) + SX(434) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.4-3.1+3.4+6.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(370.298,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 88.50
S298 (cal/mol*K) = 14.11
G298 (kcal/mol) = 84.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(434); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(56)=O*(11)+SX(434) 1.814000e+20 0.000 88.503
1154. HCOOH*(19) + SX(56) ⇔ CHOX2(64) + SX(154) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.0-16.9-5.8-0.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(634.296,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 151.60
S298 (cal/mol*K) = 11.41
G298 (kcal/mol) = 148.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(154); HCOOH*(19), CHOX2(64); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(56)=CHOX2(64)+SX(154) 1.814000e+20 0.000 151.600
1155. HCOOH*(19) + SX(56) ⇔ CH2OX(57) + SX(288) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.8-16.8-5.8-0.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(632.435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 151.16
S298 (cal/mol*K) = 17.97
G298 (kcal/mol) = 145.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(288); HCOOH*(19), CH2OX(57); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(56)=CH2OX(57)+SX(288) 1.814000e+20 0.000 151.156
1156. HCOOH*(19) + SX(56) ⇔ HOCOXX(65) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.9-1.3+4.5+7.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(336.295,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 80.38
S298 (cal/mol*K) = 8.52
G298 (kcal/mol) = 77.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CH3O2X(52); HCOOH*(19), HOCOXX(65); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(56)=HOCOXX(65)+CH3O2X(52) 1.814000e+20 0.000 80.376
1157. CH2O*(20) + SX(56) ⇔ X(1) + SX(341) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+8.6+11.9+13.6
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(188.796,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 45.12
S298 (cal/mol*K) = 9.70
G298 (kcal/mol) = 42.23
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(341); CH2O*(20), SX(341); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(56)=X(1)+SX(341) 3.061600e+22 0.000 45.123
1158. CH2O*(20) + SX(56) ⇔ X(1) + SX(343) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+5.5+9.8+11.9
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(246.504,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 246.4 to 246.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.89
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 58.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(343); CH2O*(20), SX(343); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 246.4 to 246.5 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(56)=X(1)+SX(343) 2.176000e+22 0.000 58.916
1159. CH2O*(20) + SX(56) ⇔ X(1) + SX(342) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+10.6+13.6+15.1
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(170.539,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 40.76
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = 40.48
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(342); CH2O*(20), SX(342); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(56)=X(1)+SX(342) 3.234000e+23 0.000 40.760
1160. CH2O*(20) + SX(56) ⇔ X(1) + SX(344) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.5-8.0+1.2+5.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(526.614,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 125.86
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = 124.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(344); CH2O*(20), SX(344); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(56)=X(1)+SX(344) 3.234000e+23 0.000 125.864
1161. CH2O*(20) + SX(56) ⇔ O*(11) + SX(435) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+8.0+10.8+12.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(157.537,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.65
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = 38.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(435); CH2O*(20), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(56)=O*(11)+SX(435) 1.814000e+20 0.000 37.652
1162. CH2O*(20) + SX(56) ⇔ CH2OX(57) + SX(290) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.7+1.8+6.6+9.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(277.661,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 66.36
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = 67.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(290); CH2O*(20), CH2OX(57); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(56)=CH2OX(57)+SX(290) 1.814000e+20 0.000 66.363
1163. CH2O*(20) + SX(56) ⇔ HOCOXX(65) + CH3O*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+4.3+8.3+10.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(228.932,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 54.72
S298 (cal/mol*K) = -15.84
G298 (kcal/mol) = 59.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), HOCOXX(65); CH2O*(20), CH3O*(21); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(56)=HOCOXX(65)+CH3O*(21) 1.814000e+20 0.000 54.716
1164. CH2O*(20) + SX(56) ⇔ O*(11) + SX(356) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+5.2+8.9+10.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(212.318,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 50.75
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = 50.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(356); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(56)=O*(11)+SX(356) 1.814000e+20 0.000 50.745
1165. CH2O*(20) + SX(56) ⇔ CHOX2(64) + CH3O2X(51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.0-12.9-3.2+1.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(558.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 557.8 to 558.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 133.31
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = 136.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CH3O2X(51); CH2O*(20), CHOX2(64); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 557.8 to 558.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(56)=CHOX2(64)+CH3O2X(51) 1.814000e+20 0.000 133.369
1166. CH2O*(20) + SX(56) ⇔ CH2OX(57) + SX(292) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -41.9-12.8-3.1+1.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(556.626,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 555.9 to 556.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 132.86
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = 133.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(292); CH2O*(20), CH2OX(57); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 555.9 to 556.6 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(56)=CH2OX(57)+SX(292) 1.814000e+20 0.000 133.037
1167. CH2O*(20) + SX(56) ⇔ HOCOXX(65) + CH3OX(49) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+7.3+10.3+11.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(171.686,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 41.03
S298 (cal/mol*K) = -15.62
G298 (kcal/mol) = 45.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), HOCOXX(65); CH2O*(20), CH3OX(49); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(56)=HOCOXX(65)+CH3OX(49) 1.814000e+20 0.000 41.034
1168. CHOX2(64) + SX(200) ⇔ SX(56) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -122.09
S298 (cal/mol*K) = -34.00
G298 (kcal/mol) = -111.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(200), SX(56); CHOX2(64), CH3O*(21); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(200)=SX(56)+CH3O*(21) 1.036968e+17 0.937 29.088
1169. HOCOXX(65) + CH3OH*(23) ⇔ SX(56) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -42.25
S298 (cal/mol*K) = -12.78
G298 (kcal/mol) = -38.44
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(56); CH3OH*(23), CH3O*(21); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+CH3OH*(23)=SX(56)+CH3O*(21) 1.036968e+17 0.937 29.088
1170. CHOX2(64) + SX(202) ⇔ SX(56) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -126.26
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = -117.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(202), CH3O2*(22); CHOX2(64), SX(56); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(202)=SX(56)+CH3O2*(22) 1.036968e+17 0.937 29.088
1171. HOCOXX(65) + SX(184) ⇔ SX(56) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -55.04
S298 (cal/mol*K) = -26.54
G298 (kcal/mol) = -47.13
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); HOCOXX(65), SX(56); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(184)=SX(56)+CH3O2*(22) 2.073936e+17 0.937 29.088
1172. O*(11) + SX(436) ⇔ COXX(63) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -105.71
S298 (cal/mol*K) = -11.02
G298 (kcal/mol) = -102.43
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(56); SX(436), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(436)=COXX(63)+SX(56) 3.298000e+21 0.000 0.000
1173. CHOX2(64) + HOCOXX(65) ⇔ COXX(63) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -71.43
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -70.04
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), SX(56); HOCOXX(65), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHOX2(64)+HOCOXX(65)=COXX(63)+SX(56) 1.390000e+21 0.101 4.541 DUPLICATE
1174. CO2X3(270) + CH2OX(57) ⇔ COXX(63) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.82
S298 (cal/mol*K) = -1.83
G298 (kcal/mol) = -17.27
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(56); CO2X3(270), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(270)+CH2OX(57)=COXX(63)+SX(56) 2.780000e+21 0.101 4.541
1175. CHOX2(64) + HOCOXX(65) ⇔ COXX(63) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -71.43
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = -70.04
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), SX(56); CHOX2(64), COXX(63); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+HOCOXX(65)=COXX(63)+SX(56) 1.390000e+21 0.101 4.541 DUPLICATE
1176. X(1) + SX(437) ⇔ COXX(63) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -62.62
S298 (cal/mol*K) = -22.37
G298 (kcal/mol) = -55.96
! Template reaction: Surface_Dissociation ! Flux pairs: SX(437), SX(56); SX(437), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(437)=COXX(63)+SX(56) 7.359755e+22 -0.106 6.489
1177. X(1) + SX(438) ⇔ COXX(63) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -70.80
S298 (cal/mol*K) = -14.03
G298 (kcal/mol) = -66.62
! Template reaction: Surface_Dissociation ! Flux pairs: SX(438), SX(56); SX(438), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(438)=COXX(63)+SX(56) 1.460000e+24 -0.213 12.978
1178. O*(11) + SX(439) ⇔ CHOX2(64) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -74.17
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -71.41
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(56); SX(439), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(439)=CHOX2(64)+SX(56) 3.298000e+21 0.000 0.000
1179. SX(308) + CH2OX(57) ⇔ CHOX2(64) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -56.60
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -54.23
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(56); SX(308), CHOX2(64); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(308)+CH2OX(57)=CHOX2(64)+SX(56) 2.780000e+21 0.101 4.541
1180. HOCOXX(65) + CH2OX2(55) ⇔ CHOX2(64) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -52.83
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -51.30
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), SX(56); CH2OX2(55), CHOX2(64); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction HOCOXX(65)+CH2OX2(55)=CHOX2(64)+SX(56) 4.282158e+21 0.051 2.271
1181. X(1) + SX(440) ⇔ CHOX2(64) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -43.20
S298 (cal/mol*K) = -21.72
G298 (kcal/mol) = -36.73
! Template reaction: Surface_Dissociation ! Flux pairs: SX(440), SX(56); SX(440), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(440)=CHOX2(64)+SX(56) 7.359755e+22 -0.106 6.489
1182. X(1) + SX(441) ⇔ CHOX2(64) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 1.11
S298 (cal/mol*K) = -11.09
G298 (kcal/mol) = 4.42
! Template reaction: Surface_Dissociation ! Flux pairs: SX(441), SX(56); SX(441), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(441)=CHOX2(64)+SX(56) 1.460000e+24 -0.213 12.978
1183. SX(56) + SX(350) ⇔ X(1) + SX(442) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.4-6.7+1.1+5.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(452.134,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 452.0 to 452.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.03
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = 102.43
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(442); SX(350), SX(442); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 452.0 to 452.1 kJ/mol to match endothermicity of reaction. SX(56)+SX(350)=X(1)+SX(442) 7.620000e+20 0.000 108.063
1184. SX(56) + SX(350) ⇔ X(1) + SX(443) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.6-17.4-5.9-0.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(655.478,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 156.66
S298 (cal/mol*K) = 22.10
G298 (kcal/mol) = 150.08
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(443); SX(350), SX(443); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta SX(56)+SX(350)=X(1)+SX(443) 7.620000e+20 0.000 156.663
1185. X(1) + CH4X(66) ⇔ H*(10) + CH3X(35) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.4+14.8+15.4
SurfaceArrhenius(A=(1.54e+21,'cm^2/(mol*s)'), n=0.087, Ea=(77.8204,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 12 CH4* + X_4 <=> CH3* + H* in Surface_Dissociation_vdW/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation_vdW metal: None Ea raised from 55.8 to 77.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.56
S298 (cal/mol*K) = -22.73
G298 (kcal/mol) = 25.33
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: CH4X(66), CH3X(35); CH4X(66), H*(10); ! Matched reaction 12 CH4* + X_4 <=> CH3* + H* in Surface_Dissociation_vdW/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation_vdW ! metal: None ! Ea raised from 55.8 to 77.8 kJ/mol to match endothermicity of reaction. X(1)+CH4X(66)=H*(10)+CH3X(35) 1.540000e+21 0.087 18.600
1186. H2X(53) + CH3X(35) ⇔ H*(10) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -45.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.61
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = -22.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3X(35), CH4X(66); H2X(53), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -45.2 to 0.0 kJ/mol. H2X(53)+CH3X(35)=H*(10)+CH4X(66) 2.000000e+17 0.000 0.000
1187. O*(11) + CH4X(66) ⇔ OH*(12) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+15.6+17.2+18.0
SurfaceArrhenius(A=(5.62e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Matched reaction 21 CH4* + O* <=> CH3* + OH_4* in Surface_Abstraction_vdW/training This reaction matched rate rule [C-R;*=O] family: Surface_Abstraction_vdW metal: None""")
H298 (kcal/mol) = 21.98
S298 (cal/mol*K) = -18.31
G298 (kcal/mol) = 27.44
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH4X(66), CH3X(35); O*(11), OH*(12); ! Matched reaction 21 CH4* + O* <=> CH3* + OH_4* in Surface_Abstraction_vdW/training ! This reaction matched rate rule [C-R;*=O] ! family: Surface_Abstraction_vdW ! metal: None O*(11)+CH4X(66)=OH*(12)+CH3X(35) 5.620000e+24 -0.101 22.156
1188. H2O*(13) + CH3X(35) ⇔ OH*(12) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0.140239,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H2O;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 0.07
S298 (cal/mol*K) = 9.92
G298 (kcal/mol) = -2.89
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3X(35), CH4X(66); H2O*(13), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [H2O;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW H2O*(13)+CH3X(35)=OH*(12)+CH4X(66) 2.000000e+17 0.000 0.034
1189. CO*(14) + CH4X(66) ⇔ HCO*(16) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 22.82
S298 (cal/mol*K) = -16.18
G298 (kcal/mol) = 27.64
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO*(14), HCO*(16); CH4X(66), CH3X(35); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-R;*=C=R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CO*(14)+CH4X(66)=HCO*(16)+CH3X(35) 4.147872e+17 0.937 29.088
1190. CO*(14) + CH4X(66) ⇔ H*(10) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.87
S298 (cal/mol*K) = -18.90
G298 (kcal/mol) = 12.51
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO*(14), SX(211); CH4X(66), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CO*(14)+CH4X(66)=H*(10)+SX(211) 4.147872e+17 0.937 29.088
1191. CO2*(15) + CH4X(66) ⇔ HCOO*(17) + CH3X(35) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+9.0+10.9+11.9
SurfaceArrhenius(A=(2.70451e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.91
S298 (cal/mol*K) = -37.28
G298 (kcal/mol) = 31.02
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), HCOO*(17); CH4X(66), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH4X(66)=HCOO*(17)+CH3X(35) 2.704509e+14 1.181 22.574
1192. CO2*(15) + CH4X(66) ⇔ H*(10) + SX(216) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+9.0+10.9+11.9
SurfaceArrhenius(A=(2.70451e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 14.73
S298 (cal/mol*K) = -30.55
G298 (kcal/mol) = 23.84
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(216); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH4X(66)=H*(10)+SX(216) 2.704509e+14 1.181 22.574
1193. CO2*(15) + CH4X(66) ⇔ COOH*(18) + CH3X(35) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.8+10.7+11.7
SurfaceArrhenius(A=(2.70451e+10,'m^2/(mol*s)'), n=1.18055, Ea=(99.0063,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW Ea raised from 97.8 to 99.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.37
S298 (cal/mol*K) = -27.57
G298 (kcal/mol) = 31.59
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), COOH*(18); CH4X(66), CH3X(35); ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 97.8 to 99.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH4X(66)=COOH*(18)+CH3X(35) 2.704509e+14 1.181 23.663
1194. CO2*(15) + CH4X(66) ⇔ H*(10) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+5.5+8.5+10.1
SurfaceArrhenius(A=(2.70451e+10,'m^2/(mol*s)'), n=1.18055, Ea=(162.023,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 38.72
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 46.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(60); CH4X(66), H*(10); ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH4X(66)=H*(10)+SX(60) 2.704509e+14 1.181 38.724
1195. CH2O*(20) + CH3X(35) ⇔ HCO*(16) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -50.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.02
S298 (cal/mol*K) = 7.79
G298 (kcal/mol) = -26.34
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH2O*(20), HCO*(16); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -50.2 to 0.0 kJ/mol. CH2O*(20)+CH3X(35)=HCO*(16)+CH4X(66) 2.000000e+17 0.000 0.000
1196. H*(10) + SX(225) ⇔ HCO*(16) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.34
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -16.52
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), HCO*(16); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.3 to 0.0 kJ/mol. H*(10)+SX(225)=HCO*(16)+CH4X(66) 1.000000e+17 0.000 0.000
1197. HCOOH*(19) + CH3X(35) ⇔ HCOO*(17) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -25.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.14
S298 (cal/mol*K) = 11.70
G298 (kcal/mol) = -15.63
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HCOOH*(19), HCOO*(17); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.4 to 0.0 kJ/mol. HCOOH*(19)+CH3X(35)=HCOO*(17)+CH4X(66) 1.000000e+17 0.000 0.000
1198. H*(10) + SX(62) ⇔ HCOO*(17) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -31.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.98
S298 (cal/mol*K) = 10.70
G298 (kcal/mol) = -18.17
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), HCOO*(17); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -31.3 to 0.0 kJ/mol. H*(10)+SX(62)=HCOO*(17)+CH4X(66) 1.000000e+17 0.000 0.000
1199. HCOOH*(19) + CH3X(35) ⇔ COOH*(18) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -18.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = 21.42
G298 (kcal/mol) = -15.06
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HCOOH*(19), COOH*(18); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -18.2 to 0.0 kJ/mol. HCOOH*(19)+CH3X(35)=COOH*(18)+CH4X(66) 1.000000e+17 0.000 0.000
1200. H*(10) + SX(238) ⇔ COOH*(18) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -5.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.54
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -2.33
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(238), COOH*(18); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -5.3 to 0.0 kJ/mol. H*(10)+SX(238)=COOH*(18)+CH4X(66) 1.000000e+17 0.000 0.000
1201. HCOOH*(19) + CH4X(66) ⇔ CH3X(35) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.5+9.1+10.5
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(136.656,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 32.66
S298 (cal/mol*K) = -19.58
G298 (kcal/mol) = 38.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2*(22); CH4X(66), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH4X(66)=CH3X(35)+CH3O2*(22) 1.352255e+14 1.181 32.662
1202. HCOOH*(19) + CH4X(66) ⇔ H*(10) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.7+10.6+11.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 18.32
S298 (cal/mol*K) = -18.47
G298 (kcal/mol) = 23.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(246); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH4X(66)=H*(10)+SX(246) 1.352255e+14 1.181 22.574
1203. HCOOH*(19) + CH4X(66) ⇔ CH3X(35) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+4.3+7.6+9.3
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(179.519,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 42.91
S298 (cal/mol*K) = -15.94
G298 (kcal/mol) = 47.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH4X(66), CH3X(35); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+CH4X(66)=CH3X(35)+CH3O2X(52) 1.352255e+14 1.181 42.906
1204. HCOOH*(19) + CH4X(66) ⇔ H*(10) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+4.3+7.7+9.4
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(178.525,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 178.4 to 178.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.65
S298 (cal/mol*K) = -22.06
G298 (kcal/mol) = 49.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(169); CH4X(66), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 178.4 to 178.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH4X(66)=H*(10)+SX(169) 1.352255e+14 1.181 42.668
1205. CH2O*(20) + CH4X(66) ⇔ CH3X(35) + CH3O*(21) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.7+10.6+11.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 17.25
S298 (cal/mol*K) = -40.31
G298 (kcal/mol) = 29.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), CH3O*(21); CH4X(66), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH4X(66)=CH3X(35)+CH3O*(21) 1.352255e+14 1.181 22.574
1206. CH2O*(20) + CH4X(66) ⇔ H*(10) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.7+10.6+11.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -43.06
G298 (kcal/mol) = 18.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), SX(249); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH4X(66)=H*(10)+SX(249) 1.352255e+14 1.181 22.574
1207. CH2O*(20) + CH4X(66) ⇔ CH3X(35) + CH3OX(49) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.7+10.6+11.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 3.56
S298 (cal/mol*K) = -40.09
G298 (kcal/mol) = 15.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), CH3OX(49); CH4X(66), CH3X(35); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH4X(66)=CH3X(35)+CH3OX(49) 1.352255e+14 1.181 22.574
1208. CH2O*(20) + CH4X(66) ⇔ H*(10) + SX(250) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.7+10.6+11.6
SurfaceArrhenius(A=(1.35225e+10,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 4.72
S298 (cal/mol*K) = -43.08
G298 (kcal/mol) = 17.56
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), SX(250); CH4X(66), H*(10); ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH4X(66)=H*(10)+SX(250) 1.352255e+14 1.181 22.574
1209. CH3X(35) + CH3OH*(23) ⇔ CH3O*(21) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -10.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.78
S298 (cal/mol*K) = 11.69
G298 (kcal/mol) = -8.26
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3OH*(23), CH3O*(21); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.0 to 0.0 kJ/mol. CH3X(35)+CH3OH*(23)=CH3O*(21)+CH4X(66) 1.000000e+17 0.000 0.000
1210. H*(10) + DMEX(253) ⇔ CH3O*(21) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -10.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.22
S298 (cal/mol*K) = 17.72
G298 (kcal/mol) = -10.50
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: DMEX(253), CH3O*(21); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.9 to 0.0 kJ/mol. H*(10)+DMEX(253)=CH3O*(21)+CH4X(66) 2.000000e+17 0.000 0.000
1211. CH3X(35) + SX(184) ⇔ CH3O2*(22) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.57
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -16.95
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3O2*(22); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.8 to 0.0 kJ/mol. CH3X(35)+SX(184)=CH3O2*(22)+CH4X(66) 2.000000e+17 0.000 0.000
1212. H*(10) + SX(256) ⇔ CH3O2*(22) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -17.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.50
S298 (cal/mol*K) = 24.29
G298 (kcal/mol) = -15.74
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(256), CH3O2*(22); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.8 to 0.0 kJ/mol. H*(10)+SX(256)=CH3O2*(22)+CH4X(66) 1.000000e+17 0.000 0.000
1213. COXX(63) + CH4X(66) ⇔ CHOX2(64) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+8.8+11.5+12.9
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(146.95,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW Ea raised from 142.1 to 146.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.96
S298 (cal/mol*K) = -19.79
G298 (kcal/mol) = 39.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COXX(63), CHOX2(64); CH4X(66), CH3X(35); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW ! Ea raised from 142.1 to 146.9 kJ/mol to match endothermicity of reaction. COXX(63)+CH4X(66)=CHOX2(64)+CH3X(35) 4.147872e+17 0.937 35.122
1214. COXX(63) + CH4X(66) ⇔ H*(10) + SX(293) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.01
S298 (cal/mol*K) = -22.52
G298 (kcal/mol) = 24.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COXX(63), SX(293); CH4X(66), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW COXX(63)+CH4X(66)=H*(10)+SX(293) 4.147872e+17 0.937 29.088
1215. CHOX2(64) + CH4X(66) ⇔ CH2OX2(55) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.36
S298 (cal/mol*K) = -19.34
G298 (kcal/mol) = 21.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHOX2(64), CH2OX2(55); CH4X(66), CH3X(35); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH4X(66)=CH2OX2(55)+CH3X(35) 4.147872e+17 0.937 29.088
1216. CHOX2(64) + CH4X(66) ⇔ H*(10) + SX(323) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.83
S298 (cal/mol*K) = -22.80
G298 (kcal/mol) = 4.97
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHOX2(64), SX(323); CH4X(66), H*(10); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH4X(66)=H*(10)+SX(323) 4.147872e+17 0.937 29.088
1217. X(1) + CH2OH(44) ⇔ CH3OX(49) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -52.47
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -40.03
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH2OH(44), CH3OX(49); X(1), CH3OX(49); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single X(1)+CH2OH(44)=CH3OX(49) 8.500e-01 0.000 0.000 STICK
1218. X(1) + CH3OX(49) ⇔ OH*(12) + CH2X(36) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+11.1+13.9+15.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(160.901,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-OH;VacantSite Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 38.46
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = 39.33
! Template reaction: Surface_Dissociation ! Flux pairs: CH3OX(49), CH2X(36); CH3OX(49), OH*(12); ! From training reaction 4 used for C-OH;VacantSite ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH3OX(49)=OH*(12)+CH2X(36) 1.460000e+24 -0.213 38.456
1219. X(1) + CH3OX(49) ⇔ H*(10) + CH2OX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+12.0+13.9+14.9
SurfaceArrhenius(A=(7.42e+17,'m^2/(mol*s)'), n=0, Ea=(113.329,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation Ea raised from 0.0 to 113.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.12
S298 (cal/mol*K) = -1.30
G298 (kcal/mol) = 27.50
! Template reaction: Surface_Dissociation ! Flux pairs: CH3OX(49), CH2OX(57); CH3OX(49), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 113.3 kJ/mol to match endothermicity of reaction. X(1)+CH3OX(49)=H*(10)+CH2OX(57) 7.420000e+21 0.000 27.086
1220. CO2(4) + CH3OX(49) ⇔ SX(217) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.35
S298 (cal/mol*K) = -24.02
G298 (kcal/mol) = 23.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(217); CH3OX(49), SX(217); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3OX(49)=SX(217) 1.000e-01 0.000 17.462 STICK
1221. CO2(4) + CH3OX(49) ⇔ SX(214) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(137.868,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 136.2 to 137.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.55
S298 (cal/mol*K) = -26.47
G298 (kcal/mol) = 40.44
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(214); CH3OX(49), SX(214); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 136.2 to 137.9 kJ/mol to match endothermicity of reaction. CO2(4)+CH3OX(49)=SX(214) 1.000e-01 0.000 32.951 STICK
1222. CH2O(6) + CH3OX(49) ⇔ SX(251) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.60
S298 (cal/mol*K) = -37.83
G298 (kcal/mol) = 6.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(251); CH3OX(49), SX(251); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3OX(49)=SX(251) 5.000e-02 0.000 17.462 STICK
1223. CH2O(6) + CH3OX(49) ⇔ SX(252) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -12.53
S298 (cal/mol*K) = -35.37
G298 (kcal/mol) = -1.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(252); CH3OX(49), SX(252); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3OX(49)=SX(252) 5.000e-02 0.000 17.462 STICK
1224. HCOOH(7) + CH3OX(49) ⇔ SX(247) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 13.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(247); CH3OX(49), SX(247); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3OX(49)=SX(247) 5.000e-02 0.000 17.462 STICK
1225. HCOOH(7) + CH3OX(49) ⇔ SX(248) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(97.5716,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 23.32
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 31.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(248); CH3OX(49), SX(248); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3OX(49)=SX(248) 5.000e-02 0.000 23.320 STICK
1226. CH3OX(49) + HCOOCH3(9) ⇔ SX(444) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.81
S298 (cal/mol*K) = -22.79
G298 (kcal/mol) = 14.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(444); CH3OX(49), SX(444); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(49)+HCOOCH3(9)=SX(444) 5.000e-02 0.000 17.462 STICK
1227. CH3OX(49) + HCOOCH3(9) ⇔ SX(445) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(100.962,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 24.13
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = 32.89
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(445); CH3OX(49), SX(445); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(49)+HCOOCH3(9)=SX(445) 5.000e-02 0.000 24.131 STICK
1228. H2O*(13) + CH2X(36) ⇔ H*(10) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.83
S298 (cal/mol*K) = -9.88
G298 (kcal/mol) = -16.88
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2X(36), CH3OX(49); H2O*(13), H*(10); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CH2X(36)=H*(10)+CH3OX(49) 2.073936e+17 0.937 29.088
1229. H2X(53) + CH2OX(57) ⇔ H*(10) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -30.16
S298 (cal/mol*K) = -20.04
G298 (kcal/mol) = -24.19
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(57), CH3OX(49); H2X(53), H*(10); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [H-H;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(53)+CH2OX(57)=H*(10)+CH3OX(49) 2.073936e+17 0.937 29.088
1230. HO2X(187) + CH2X(36) ⇔ O*(11) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -88.55
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -87.54
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH3OX(49); HO2X(187), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(187)+CH2X(36)=O*(11)+CH3OX(49) 1.390000e+21 0.101 4.541
1231. O*(11) + CH3OX(49) ⇔ OH*(12) + CH2OX(57) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+11.2+13.4+14.5
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(126.59,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction Ea raised from 0.0 to 126.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.54
S298 (cal/mol*K) = 3.12
G298 (kcal/mol) = 29.61
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(49), CH2OX(57); O*(11), OH*(12); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 126.6 kJ/mol to match endothermicity of reaction. O*(11)+CH3OX(49)=OH*(12)+CH2OX(57) 6.596000e+21 0.000 30.256
1232. H2O2X(191) + CH2X(36) ⇔ OH*(12) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [HO-OH;*=C-2R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -74.57
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -72.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2X(36), CH3OX(49); H2O2X(191), OH*(12); ! Estimated using template [O-R;*=C] for rate rule [HO-OH;*=C-2R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(191)+CH2X(36)=OH*(12)+CH3OX(49) 2.073936e+17 0.937 29.088
1233. H2O*(13) + CH2OX(57) ⇔ OH*(12) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -11.51
G298 (kcal/mol) = -5.06
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(57), CH3OX(49); H2O*(13), OH*(12); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CH2OX(57)=OH*(12)+CH3OX(49) 2.073936e+17 0.937 29.088
1234. X(1) + X(1) + CH4O2(183) ⇔ OH*(12) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.59
S298 (cal/mol*K) = -38.12
G298 (kcal/mol) = 5.77
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(183), CH3OX(49); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(183)=OH*(12)+CH3OX(49) 1.500e-02 0.000 1.195 STICK
1235. X(1) + SX(184) ⇔ OH*(12) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -3.19
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 6.11
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(184), CH3OX(49); SX(184), OH*(12); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(184)=OH*(12)+CH3OX(49) 7.124000e+21 0.000 37.589
1236. H*(10) + SX(184) ⇔ H2O*(13) + CH3OX(49) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -45.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.81
S298 (cal/mol*K) = -18.39
G298 (kcal/mol) = -16.33
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3OX(49); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -45.6 to 0.0 kJ/mol. H*(10)+SX(184)=H2O*(13)+CH3OX(49) 2.000000e+17 0.000 0.000
1237. COOH*(18) + CH2X(36) ⇔ CO*(14) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.14
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -32.20
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH3OX(49); COOH*(18), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction COOH*(18)+CH2X(36)=CO*(14)+CH3OX(49) 1.390000e+21 0.101 4.541
1238. HCO*(16) + CH2OX(57) ⇔ CO*(14) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.38
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = -29.81
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), CH3OX(49); HCO*(16), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+CH2OX(57)=CO*(14)+CH3OX(49) 2.141079e+21 0.051 2.271
1239. X(1) + SX(213) ⇔ CO*(14) + CH3OX(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.71
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -6.52
! Template reaction: Surface_Dissociation ! Flux pairs: SX(213), CH3OX(49); SX(213), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(213)=CO*(14)+CH3OX(49) 7.359755e+22 -0.106 6.489
1240. CO*(14) + CH3OX(49) ⇔ X(1) + SX(446) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.5-6.0+1.9+5.8
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(450.672,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 107.71
S298 (cal/mol*K) = -33.03
G298 (kcal/mol) = 117.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(446); CO*(14), SX(446); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3OX(49)=X(1)+SX(446) 3.799000e+21 0.000 107.713
1241. CO2*(15) + CH3OX(49) ⇔ X(1) + SX(217) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 15.32
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = 15.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(217); CO2*(15), SX(217); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3OX(49)=X(1)+SX(217) 1.243000e+22 0.000 20.063
1242. CO2*(15) + CH3OX(49) ⇔ X(1) + SX(214) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.5+14.7+15.8
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(131.852,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 31.51
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = 32.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(214); CO2*(15), SX(214); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3OX(49)=X(1)+SX(214) 6.250000e+24 -0.475 31.513
1243. CO2*(15) + CH3OX(49) ⇔ CHO3X(104) + CH2X(36) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+9.1+11.6+12.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(142.757,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 34.12
S298 (cal/mol*K) = -8.08
G298 (kcal/mol) = 36.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CHO3X(104); CH3OX(49), CH2X(36); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3OX(49)=CHO3X(104)+CH2X(36) 3.628000e+20 0.000 34.120
1244. CO2*(15) + CH3OX(49) ⇔ HCOO*(17) + CH2OX(57) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.6+12.7+13.7
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(119.222,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 119.1 to 119.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.46
S298 (cal/mol*K) = -15.85
G298 (kcal/mol) = 33.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), HCOO*(17); CH3OX(49), CH2OX(57); ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 119.1 to 119.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OX(49)=HCOO*(17)+CH2OX(57) 7.256000e+20 0.000 28.495
1245. CO2*(15) + CH3OX(49) ⇔ CHO3X(105) + CH2X(36) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.6-9.0-0.5+3.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(489.834,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 117.07
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = 118.89
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CHO3X(105); CH3OX(49), CH2X(36); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3OX(49)=CHO3X(105)+CH2X(36) 3.628000e+20 0.000 117.073
1246. CO2*(15) + CH3OX(49) ⇔ COOH*(18) + CH2OX(57) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.8+12.2+13.3
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(134.514,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 133.6 to 134.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.93
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = 33.76
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), COOH*(18); CH3OX(49), CH2OX(57); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 133.6 to 134.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OX(49)=COOH*(18)+CH2OX(57) 7.256000e+20 0.000 32.150
1247. CH2X(36) + HCOOH*(19) ⇔ HCO*(16) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.99
S298 (cal/mol*K) = 2.10
G298 (kcal/mol) = -19.62
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3OX(49); CH2X(36), HCO*(16); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(36)+HCOOH*(19)=HCO*(16)+CH3OX(49) 1.036968e+17 0.937 29.088
1248. CH2O*(20) + CH2OX(57) ⇔ HCO*(16) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -32.57
S298 (cal/mol*K) = -13.64
G298 (kcal/mol) = -28.51
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(57), CH3OX(49); CH2O*(20), HCO*(16); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(20)+CH2OX(57)=HCO*(16)+CH3OX(49) 2.073936e+17 0.937 29.088
1249. X(1) + X(1) + C2H4O2(75) ⇔ HCO*(16) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -21.99
S298 (cal/mol*K) = -35.51
G298 (kcal/mol) = -11.41
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(75), CH3OX(49); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O2(75)=HCO*(16)+CH3OX(49) 1.500e-02 0.000 1.195 STICK
1250. HCO*(16) + CH3OX(49) ⇔ X(1) + SX(447) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.0+2.5+7.3+9.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(276.127,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 66.00
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = 66.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(447); HCO*(16), SX(447); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3OX(49)=X(1)+SX(447) 7.620000e+20 0.000 65.996
1251. X(1) + SX(227) ⇔ HCO*(16) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.90
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -8.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(227), CH3OX(49); SX(227), HCO*(16); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(227)=HCO*(16)+CH3OX(49) 3.562000e+21 0.000 37.589
1252. CH2X(36) + SX(195) ⇔ HCOO*(17) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -92.71
S298 (cal/mol*K) = -8.06
G298 (kcal/mol) = -90.31
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(195), HCOO*(17); CH2X(36), CH3OX(49); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(36)+SX(195)=HCOO*(17)+CH3OX(49) 1.036968e+17 0.937 29.088
1253. CH2OX(57) + HCOOH*(19) ⇔ HCOO*(17) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.70
S298 (cal/mol*K) = -9.73
G298 (kcal/mol) = -17.80
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), HCOO*(17); CH2OX(57), CH3OX(49); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(57)+HCOOH*(19)=HCOO*(17)+CH3OX(49) 1.036968e+17 0.937 29.088
1254. O*(11) + SX(227) ⇔ HCOO*(17) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.53
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -16.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), HCOO*(17); O*(11), CH3OX(49); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(227)=HCOO*(17)+CH3OX(49) 1.405000e+24 -0.101 22.156
1255. X(1) + X(1) + C2H4O3(95) ⇔ HCOO*(17) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -19.70
S298 (cal/mol*K) = -44.01
G298 (kcal/mol) = -6.59
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(95), HCOO*(17); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(95)=HCOO*(17)+CH3OX(49) 7.500e-03 0.000 1.195 STICK
1256. X(1) + SX(229) ⇔ HCOO*(17) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -17.30
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -6.25
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(229), CH3OX(49); SX(229), HCOO*(17); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(229)=HCOO*(17)+CH3OX(49) 3.562000e+21 0.000 37.589
1257. CH2X(36) + SX(198) ⇔ COOH*(18) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.09
S298 (cal/mol*K) = 4.96
G298 (kcal/mol) = -13.57
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(198), COOH*(18); CH2X(36), CH3OX(49); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(36)+SX(198)=COOH*(18)+CH3OX(49) 2.073936e+17 0.937 29.088
1258. CH2OX(57) + HCOOH*(19) ⇔ COOH*(18) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.23
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -17.23
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), COOH*(18); CH2OX(57), CH3OX(49); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2OX(57)+HCOOH*(19)=COOH*(18)+CH3OX(49) 1.036968e+17 0.937 29.088
1259. CO*(14) + SX(184) ⇔ COOH*(18) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.51
S298 (cal/mol*K) = -25.13
G298 (kcal/mol) = -1.02
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), COOH*(18); CO*(14), CH3OX(49); ! Estimated using template [AdsorbateVdW;*=C=R] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(184)=COOH*(18)+CH3OX(49) 2.073936e+17 0.937 29.088
1260. X(1) + X(1) + C2H4O3(96) ⇔ COOH*(18) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -10.14
S298 (cal/mol*K) = -37.34
G298 (kcal/mol) = 0.99
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(96), COOH*(18); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(96)=COOH*(18)+CH3OX(49) 1.500e-02 0.000 1.195 STICK
1261. COOH*(18) + CH3OX(49) ⇔ X(1) + SX(448) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.1+5.4+9.2+11.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(220.387,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 52.67
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = 54.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(448); COOH*(18), SX(448); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH3OX(49)=X(1)+SX(448) 7.620000e+20 0.000 52.674
1262. X(1) + SX(242) ⇔ COOH*(18) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 0.95
S298 (cal/mol*K) = -8.51
G298 (kcal/mol) = 3.48
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(242), CH3OX(49); SX(242), COOH*(18); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(242)=COOH*(18)+CH3OX(49) 3.562000e+21 0.000 37.589
1263. OH*(12) + SX(227) ⇔ HCOOH*(19) + CH3OX(49) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -63.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -30.36
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -28.62
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), HCOOH*(19); OH*(12), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -63.5 to 0.0 kJ/mol. OH*(12)+SX(227)=HCOOH*(19)+CH3OX(49) 1.000000e+17 0.000 0.000
1264. HCO*(16) + SX(184) ⇔ HCOOH*(19) + CH3OX(49) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -47.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.65
S298 (cal/mol*K) = -30.38
G298 (kcal/mol) = -13.60
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), HCOOH*(19); HCO*(16), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -47.4 to 0.0 kJ/mol. HCO*(16)+SX(184)=HCOOH*(19)+CH3OX(49) 2.000000e+17 0.000 0.000
1265. H*(10) + SX(242) ⇔ HCOOH*(19) + CH3OX(49) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -18.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.94
S298 (cal/mol*K) = -7.20
G298 (kcal/mol) = -6.79
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(242), HCOOH*(19); H*(10), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -18.7 to 0.0 kJ/mol. H*(10)+SX(242)=HCOOH*(19)+CH3OX(49) 1.000000e+17 0.000 0.000
1266. H*(10) + SX(229) ⇔ HCOOH*(19) + CH3OX(49) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -49.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.72
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = -15.95
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(229), HCOOH*(19); H*(10), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -49.6 to 0.0 kJ/mol. H*(10)+SX(229)=HCOOH*(19)+CH3OX(49) 1.000000e+17 0.000 0.000
1267. HCOOH*(19) + CH3OX(49) ⇔ X(1) + SX(247) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+14.2+15.6+16.4
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(81.7751,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.54
S298 (cal/mol*K) = 12.34
G298 (kcal/mol) = 15.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(247); HCOOH*(19), SX(247); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3OX(49)=X(1)+SX(247) 3.061600e+22 0.000 19.545
1268. HCOOH*(19) + CH3OX(49) ⇔ X(1) + SX(248) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+11.7+14.3+15.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(150.081,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 35.87
S298 (cal/mol*K) = 5.72
G298 (kcal/mol) = 34.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(248); HCOOH*(19), SX(248); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3OX(49)=X(1)+SX(248) 3.234000e+23 0.000 35.870
1269. HCOOH*(19) + CH3OX(49) ⇔ CH2X(36) + SX(153) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+6.0+9.4+11.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(195.96,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 46.84
S298 (cal/mol*K) = 5.99
G298 (kcal/mol) = 45.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(153); CH3OX(49), CH2X(36); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3OX(49)=CH2X(36)+SX(153) 1.814000e+20 0.000 46.836
1270. HCOOH*(19) + CH3OX(49) ⇔ CH2OX(57) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+7.6+10.6+12.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(172.455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 41.22
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = 40.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2*(22); CH3OX(49), CH2OX(57); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3OX(49)=CH2OX(57)+CH3O2*(22) 3.628000e+20 0.000 41.218
1271. HCOOH*(19) + CH3OX(49) ⇔ CH2X(36) + SX(154) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.9-9.8-1.1+3.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(499.251,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 119.32
S298 (cal/mol*K) = 5.55
G298 (kcal/mol) = 117.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(154); CH3OX(49), CH2X(36); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3OX(49)=CH2X(36)+SX(154) 1.814000e+20 0.000 119.324
1272. HCOOH*(19) + CH3OX(49) ⇔ CH2OX(57) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+5.3+9.1+10.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(215.319,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 51.46
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = 49.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH3OX(49), CH2OX(57); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3OX(49)=CH2OX(57)+CH3O2X(52) 3.628000e+20 0.000 51.462
1273. H*(10) + SX(227) ⇔ CH2O*(20) + CH3OX(49) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.44
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -7.91
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), CH3OX(49); H*(10), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.4 to 0.0 kJ/mol. H*(10)+SX(227)=CH2O*(20)+CH3OX(49) 1.000000e+17 0.000 0.000
1274. CH2O*(20) + CH3OX(49) ⇔ X(1) + SX(251) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.89
S298 (cal/mol*K) = -18.37
G298 (kcal/mol) = 13.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(251); CH2O*(20), SX(251); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3OX(49)=X(1)+SX(251) 3.061600e+22 0.000 15.681
1275. CH2O*(20) + CH3OX(49) ⇔ X(1) + SX(252) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.05
S298 (cal/mol*K) = -15.91
G298 (kcal/mol) = 4.70
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(252); CH2O*(20), SX(252); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3OX(49)=X(1)+SX(252) 3.234000e+23 0.000 18.910
1276. CH2O*(20) + CH3OX(49) ⇔ CH2X(36) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+10.2+12.2+13.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(115.642,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 27.64
S298 (cal/mol*K) = -13.88
G298 (kcal/mol) = 31.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3OX(49), CH3O2*(22); CH2O*(20), CH2X(36); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3OX(49)=CH2X(36)+CH3O2*(22) 1.814000e+20 0.000 27.639
1277. CH2O*(20) + CH3OX(49) ⇔ CH2OX(57) + CH3O*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+10.9+12.8+13.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(108.315,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 108.0 to 108.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.80
S298 (cal/mol*K) = -18.87
G298 (kcal/mol) = 31.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3OX(49), CH3O*(21); CH2O*(20), CH2OX(57); ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 108.0 to 108.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OX(49)=CH2OX(57)+CH3O*(21) 3.628000e+20 0.000 25.888
1278. CH2O*(20) + CH3OX(49) ⇔ CH2X(36) + CH3O2X(51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.9-5.8+1.5+5.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(422.72,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 101.03
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = 105.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3OX(49), CH3O2X(51); CH2O*(20), CH2X(36); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3OX(49)=CH2X(36)+CH3O2X(51) 1.814000e+20 0.000 101.032
1279. CH2O*(20) + CH3OX(49) ⇔ CH2OX(57) + CH3OX(49) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+13.9+14.8+15.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(51.3615,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 50.7 to 51.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.12
S298 (cal/mol*K) = -18.65
G298 (kcal/mol) = 17.68
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3OX(49), CH3OX(49); CH2O*(20), CH2OX(57); ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 50.7 to 51.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OX(49)=CH2OX(57)+CH3OX(49) 3.628000e+20 0.000 12.276
1280. CH2X(36) + SX(200) ⇔ CH3O*(21) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -89.81
S298 (cal/mol*K) = -28.14
G298 (kcal/mol) = -81.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(200), CH3OX(49); CH2X(36), CH3O*(21); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(36)+SX(200)=CH3O*(21)+CH3OX(49) 1.036968e+17 0.937 29.088
1281. CH2OX(57) + CH3OH*(23) ⇔ CH3O*(21) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -13.34
S298 (cal/mol*K) = -9.75
G298 (kcal/mol) = -10.43
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), CH3OX(49); CH2OX(57), CH3O*(21); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(57)+CH3OH*(23)=CH3O*(21)+CH3OX(49) 1.036968e+17 0.937 29.088
1282. O*(11) + SX(449) ⇔ CH3O*(21) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.29
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = 13.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(449), CH3OX(49); O*(11), CH3O*(21); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(449)=CH3O*(21)+CH3OX(49) 1.405000e+24 -0.101 22.156
1283. X(1) + X(1) + COCO(450) ⇔ CH3O*(21) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -9.50
S298 (cal/mol*K) = -39.00
G298 (kcal/mol) = 2.12
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(450), CH3OX(49); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COCO(450)=CH3O*(21)+CH3OX(49) 7.500e-03 0.000 1.195 STICK
1284. X(1) + SX(256) ⇔ CH3O*(21) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 1.59
S298 (cal/mol*K) = -10.17
G298 (kcal/mol) = 4.62
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(256), CH3OX(49); SX(256), CH3O*(21); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(256)=CH3O*(21)+CH3OX(49) 3.562000e+21 0.000 37.589
1287. CH2X(36) + SX(202) ⇔ CH3OX(49) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -93.99
S298 (cal/mol*K) = -23.57
G298 (kcal/mol) = -86.96
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(202), CH3O2*(22); CH2X(36), CH3OX(49); ! Estimated using template [O-R;*=C] for rate rule [O-O;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW CH2X(36)+SX(202)=CH3OX(49)+CH3O2*(22) 1.036968e+17 0.937 29.088
1288. CH2OX(57) + SX(184) ⇔ CH3OX(49) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.12
S298 (cal/mol*K) = -23.51
G298 (kcal/mol) = -19.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); CH2OX(57), CH3OX(49); ! Estimated using template [O-R;*=C] for rate rule [O-R;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(184)=CH3OX(49)+CH3O2*(22) 2.073936e+17 0.937 29.088
1289. O*(11) + SX(451) ⇔ CH3OX(49) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.44
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = 2.63
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(451), CH3O2*(22); O*(11), CH3OX(49); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(451)=CH3OX(49)+CH3O2*(22) 2.810000e+24 -0.101 22.156
1290. X(1) + X(1) + OCOCO(452) ⇔ CH3OX(49) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -12.93
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = -4.20
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCOCO(452), CH3O2*(22); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OCOCO(452)=CH3OX(49)+CH3O2*(22) 1.500e-02 0.000 1.195 STICK
1291. X(1) + SX(259) ⇔ CH3OX(49) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+9.6+12.4+13.7
SurfaceArrhenius(A=(7.124e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.53
S298 (cal/mol*K) = -22.37
G298 (kcal/mol) = -3.87
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(259), CH3OX(49); SX(259), CH3O2*(22); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(259)=CH3OX(49)+CH3O2*(22) 7.124000e+21 0.000 37.589
1292. CH2O*(20) + SX(184) ⇔ CH3OX(49) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.00
S298 (cal/mol*K) = -42.16
G298 (kcal/mol) = -1.44
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(184), CH3O2*(22); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(184)=CH3OX(49)+CH3O2*(22) 6.761273e+13 1.181 22.574 DUPLICATE
1293. CH2O*(20) + SX(184) ⇔ CH3OX(49) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+8.4+10.3+11.3
SurfaceArrhenius(A=(6.76127e+09,'m^2/(mol*s)'), n=1.18055, Ea=(94.4517,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.00
S298 (cal/mol*K) = -42.16
G298 (kcal/mol) = -1.44
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(184), CH3O2*(22); CH2O*(20), CH3OX(49); ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(184)=CH3OX(49)+CH3O2*(22) 6.761273e+13 1.181 22.574 DUPLICATE
1294. OH*(12) + SX(449) ⇔ CH3OX(49) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -12.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.91
S298 (cal/mol*K) = -1.99
G298 (kcal/mol) = -5.32
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(449), CH3OH*(23); OH*(12), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.4 to 0.0 kJ/mol. OH*(12)+SX(449)=CH3OX(49)+CH3OH*(23) 1.000000e+17 0.000 0.000
1295. CH3X(35) + SX(184) ⇔ CH3OX(49) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -44.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.26
S298 (cal/mol*K) = -25.49
G298 (kcal/mol) = -13.66
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3OH*(23); CH3X(35), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -44.5 to 0.0 kJ/mol. CH3X(35)+SX(184)=CH3OX(49)+CH3OH*(23) 2.000000e+17 0.000 0.000
1296. H*(10) + SX(451) ⇔ CH3OX(49) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -5.07
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(451), CH3OH*(23); H*(10), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.1 to 0.0 kJ/mol. H*(10)+SX(451)=CH3OX(49)+CH3OH*(23) 2.000000e+17 0.000 0.000
1297. H*(10) + SX(256) ⇔ CH3OX(49) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.19
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = -12.45
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(256), CH3OH*(23); H*(10), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.5 to 0.0 kJ/mol. H*(10)+SX(256)=CH3OX(49)+CH3OH*(23) 1.000000e+17 0.000 0.000
1298. HOCOXX(65) + CH2X(36) ⇔ COXX(63) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -39.15
S298 (cal/mol*K) = 1.18
G298 (kcal/mol) = -39.50
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH3OX(49); HOCOXX(65), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOXX(65)+CH2X(36)=COXX(63)+CH3OX(49) 1.390000e+21 0.101 4.541
1299. CHOX2(64) + CH2OX(57) ⇔ COXX(63) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -42.52
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -42.03
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), CH3OX(49); CHOX2(64), COXX(63); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+CH2OX(57)=COXX(63)+CH3OX(49) 1.390000e+21 0.101 4.541
1300. X(1) + SX(295) ⇔ COXX(63) + CH3OX(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.85
S298 (cal/mol*K) = -3.70
G298 (kcal/mol) = -18.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(295), CH3OX(49); SX(295), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(295)=COXX(63)+CH3OX(49) 7.359755e+22 -0.106 6.489
1301. CHOX2(64) + CH3OX(49) ⇔ CH2X(36) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.28
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -30.53
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(49), CH2X(36); CHOX2(64), SX(56); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHOX2(64)+CH3OX(49)=CH2X(36)+SX(56) 1.390000e+21 0.101 4.541
1302. CH2OX(57) + CH2OX2(55) ⇔ CHOX2(64) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -2.09
G298 (kcal/mol) = -23.29
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), CH3OX(49); CH2OX2(55), CHOX2(64); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX(57)+CH2OX2(55)=CHOX2(64)+CH3OX(49) 4.282158e+21 0.051 2.271
1303. X(1) + SX(324) ⇔ CHOX2(64) + CH3OX(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.43
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = 0.48
! Template reaction: Surface_Dissociation ! Flux pairs: SX(324), CH3OX(49); SX(324), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(324)=CHOX2(64)+CH3OX(49) 7.359755e+22 -0.106 6.489
1304. CH3OX(49) + SX(350) ⇔ X(1) + SX(453) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.7+2.6+7.4+9.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(273.555,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 65.38
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = 65.14
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(453); SX(350), SX(453); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CH3OX(49)+SX(350)=X(1)+SX(453) 7.620000e+20 0.000 65.381
1305. CHOX2(64) + SX(184) ⇔ SX(56) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -34.13
G298 (kcal/mol) = -63.75
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), SX(56); CHOX2(64), CH3OX(49); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(184)=SX(56)+CH3OX(49) 2.073936e+17 0.937 29.088
1306. HOCOXX(65) + CH3OH*(23) ⇔ SX(56) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -55.93
S298 (cal/mol*K) = -12.56
G298 (kcal/mol) = -52.19
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(56); CH3OH*(23), CH3OX(49); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+CH3OH*(23)=SX(56)+CH3OX(49) 3.110904e+17 0.937 29.088
1307. CH3X(35) + CH3OH*(23) ⇔ CH3OX(49) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -38.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.46
S298 (cal/mol*K) = 11.90
G298 (kcal/mol) = -22.01
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3OH*(23), CH3OX(49); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -38.6 to 0.0 kJ/mol. CH3X(35)+CH3OH*(23)=CH3OX(49)+CH4X(66) 3.000000e+17 0.000 0.000
1308. H*(10) + SX(449) ⇔ CH3OX(49) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = 15.03
G298 (kcal/mol) = -10.88
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(449), CH3OX(49); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.4 to 0.0 kJ/mol. H*(10)+SX(449)=CH3OX(49)+CH4X(66) 1.000000e+17 0.000 0.000
1309. CH2X(36) + SX(184) ⇔ CH3OX(49) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -28.28
G298 (kcal/mol) = -33.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3OX(49); CH2X(36), CH3OX(49); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(36)+SX(184)=CH3OX(49)+CH3OX(49) 2.073936e+17 0.937 29.088
1310. CH2OX(57) + CH3OH*(23) ⇔ CH3OX(49) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.02
S298 (cal/mol*K) = -9.53
G298 (kcal/mol) = -24.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), CH3OX(49); CH2OX(57), CH3OX(49); ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-R;*=C-2R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(57)+CH3OH*(23)=CH3OX(49)+CH3OX(49) 3.110904e+17 0.937 29.088
1311. X(1) + X(1) + OCCO(454) ⇔ CH3OX(49) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -17.25
S298 (cal/mol*K) = -43.65
G298 (kcal/mol) = -4.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCCO(454), CH3OX(49); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OCCO(454)=CH3OX(49)+CH3OX(49) 1.500e-02 0.000 1.195 STICK
1312. X(1) + SX(451) ⇔ CH3OX(49) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.3+12.1+13.4
SurfaceArrhenius(A=(3.562e+17,'m^2/(mol*s)'), n=0, Ea=(157.271,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 34 used for Combined;VacantSite Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -6.16
S298 (cal/mol*K) = -14.82
G298 (kcal/mol) = -1.75
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(451), CH3OX(49); SX(451), CH3OX(49); ! From training reaction 34 used for Combined;VacantSite ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(451)=CH3OX(49)+CH3OX(49) 3.562000e+21 0.000 37.589
1313. SX(277) ⇔ SX(275) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.5-20.1-9.2-3.8
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(621.405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 618.6 to 621.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 147.84
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = 159.15
! Template reaction: Surface_Migration ! Flux pairs: SX(277), SX(275); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 618.6 to 621.4 kJ/mol to match endothermicity of reaction. SX(277)=SX(275) 2.500000e+12 0.000 148.519
1314. X(1) + SX(277) ⇔ O*(11) + C2OX2(272) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.0-17.5-6.0-0.3
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(660.206,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C=O;VacantSite Exact match found for rate rule [O-C=O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 659.5 to 660.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 157.63
S298 (cal/mol*K) = -21.61
G298 (kcal/mol) = 164.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(277), O*(11); SX(277), C2OX2(272); ! From training reaction 28 used for O-C=O;VacantSite ! Exact match found for rate rule [O-C=O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 659.5 to 660.2 kJ/mol to match endothermicity of reaction. X(1)+SX(277)=O*(11)+C2OX2(272) 8.733000e+20 0.000 157.793
1316. CO2(4) + SX(277) ⇔ SX(455) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(139.857,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 136.7 to 139.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.66
S298 (cal/mol*K) = -32.66
G298 (kcal/mol) = 42.39
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(455); SX(277), SX(455); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 136.7 to 139.9 kJ/mol to match endothermicity of reaction. CO2(4)+SX(277)=SX(455) 1.000e-01 0.000 33.427 STICK
1317. CO2(4) + SX(277) ⇔ SX(456) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(360.123,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 352.9 to 360.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 84.34
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = 93.11
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(456); SX(277), SX(456); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 352.9 to 360.1 kJ/mol to match endothermicity of reaction. CO2(4)+SX(277)=SX(456) 1.000e-01 0.000 86.071 STICK
1318. CH2O(6) + SX(277) ⇔ SX(457) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.65
S298 (cal/mol*K) = -39.49
G298 (kcal/mol) = 18.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(457); SX(277), SX(457); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(277)=SX(457) 5.000e-02 0.000 17.462 STICK
1319. CH2O(6) + SX(277) ⇔ SX(458) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(304.518,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 297.1 to 304.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.01
S298 (cal/mol*K) = -32.39
G298 (kcal/mol) = 80.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(458); SX(277), SX(458); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 297.1 to 304.5 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(277)=SX(458) 5.000e-02 0.000 72.782 STICK
1320. HCOOH(7) + SX(277) ⇔ SX(459) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(112.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 109.7 to 112.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.22
S298 (cal/mol*K) = -31.81
G298 (kcal/mol) = 35.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(459); SX(277), SX(459); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 109.7 to 112.3 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(277)=SX(459) 5.000e-02 0.000 26.852 STICK
1321. HCOOH(7) + SX(277) ⇔ SX(460) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(377.392,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 372.7 to 377.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.07
S298 (cal/mol*K) = -29.25
G298 (kcal/mol) = 97.79
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(460); SX(277), SX(460); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 372.7 to 377.4 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(277)=SX(460) 5.000e-02 0.000 90.199 STICK
1322. SX(277) + HCOOCH3(9) ⇔ SX(461) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(115.359,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 113.1 to 115.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.03
S298 (cal/mol*K) = -33.80
G298 (kcal/mol) = 37.11
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(461); SX(277), SX(461); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 113.1 to 115.4 kJ/mol to match endothermicity of reaction. SX(277)+HCOOCH3(9)=SX(461) 5.000e-02 0.000 27.571 STICK
1323. SX(277) + HCOOCH3(9) ⇔ SX(462) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(380.401,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 376.1 to 380.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.88
S298 (cal/mol*K) = -31.24
G298 (kcal/mol) = 99.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(462); SX(277), SX(462); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 376.1 to 380.4 kJ/mol to match endothermicity of reaction. SX(277)+HCOOCH3(9)=SX(462) 5.000e-02 0.000 90.918 STICK
1324. X(1) + SX(313) ⇔ H*(10) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.6+17.6+17.6+17.6
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -27.40
S298 (cal/mol*K) = 7.57
G298 (kcal/mol) = -29.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(313), H*(10); SX(313), SX(277); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(313)=H*(10)+SX(277) 3.710000e+21 0.000 0.000
1325. CX(33) + CO3X2(278) ⇔ O*(11) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -77.73
S298 (cal/mol*K) = 6.25
G298 (kcal/mol) = -79.60
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), SX(277); CO3X2(278), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-O-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(33)+CO3X2(278)=O*(11)+SX(277) 4.860000e+21 -0.312 28.418
1326. SX(463) ⇔ O*(11) + SX(277) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -21.18
S298 (cal/mol*K) = 18.60
G298 (kcal/mol) = -26.73
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(463), SX(277); SX(463), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(463)=O*(11)+SX(277) 8.960000e+10 0.422 0.000
1327. X(1) + SX(464) ⇔ O*(11) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.8+11.9+13.4
SurfaceArrhenius(A=(1.17858e+18,'m^2/(mol*s)'), n=0, Ea=(178.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -88.87
S298 (cal/mol*K) = -2.53
G298 (kcal/mol) = -88.12
! Template reaction: Surface_Dissociation ! Flux pairs: SX(464), SX(277); SX(464), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(464)=O*(11)+SX(277) 1.178581e+22 0.000 42.547
1328. OH*(12) + SX(277) ⇔ O*(11) + SX(313) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+13.4+15.3+16.2
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(106.646,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 26 used for C#*;*OH Exact match found for rate rule [C#*;*OH] Euclidian distance = 0 family: Surface_Abstraction Ea raised from 100.3 to 106.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.98
S298 (cal/mol*K) = -11.98
G298 (kcal/mol) = 27.55
! Template reaction: Surface_Abstraction ! Flux pairs: OH*(12), O*(11); SX(277), SX(313); ! From training reaction 26 used for C#*;*OH ! Exact match found for rate rule [C#*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Ea raised from 100.3 to 106.6 kJ/mol to match endothermicity of reaction. OH*(12)+SX(277)=O*(11)+SX(313) 4.400000e+22 0.101 25.489
1329. X(1) + SX(465) ⇔ OH*(12) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -27.62
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = -29.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(465), OH*(12); SX(465), SX(277); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(465)=OH*(12)+SX(277) 1.460000e+24 -0.213 12.978
1330. H2O*(13) + SX(277) ⇔ OH*(12) + SX(313) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+5.8+9.4+11.3
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(197.083,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 192.6 to 197.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.03
S298 (cal/mol*K) = -20.37
G298 (kcal/mol) = 52.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(313); H2O*(13), OH*(12); ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 192.6 to 197.1 kJ/mol to match endothermicity of reaction. H2O*(13)+SX(277)=OH*(12)+SX(313) 2.073936e+17 0.937 47.104
1331. H2O*(13) + SX(277) ⇔ H*(10) + SX(465) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+5.9+9.5+11.3
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(195.315,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 193.5 to 195.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.25
S298 (cal/mol*K) = -18.81
G298 (kcal/mol) = 51.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(465); H2O*(13), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 193.5 to 195.3 kJ/mol to match endothermicity of reaction. H2O*(13)+SX(277)=H*(10)+SX(465) 2.073936e+17 0.937 46.681
1332. O*(11) + SX(466) ⇔ CO*(14) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.26
S298 (cal/mol*K) = 5.35
G298 (kcal/mol) = -39.85
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(277); SX(466), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(466)=CO*(14)+SX(277) 3.298000e+21 0.000 0.000
1333. CX(33) + SX(467) ⇔ CO*(14) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -68.39
S298 (cal/mol*K) = 13.85
G298 (kcal/mol) = -72.52
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), SX(277); SX(467), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(33)+SX(467)=CO*(14)+SX(277) 2.430000e+21 -0.312 28.418
1334. CO2*(15) + C2OX2(272) ⇔ CO*(14) + SX(277) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -150.92
S298 (cal/mol*K) = 6.29
G298 (kcal/mol) = -152.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2OX2(272), SX(277); CO2*(15), CO*(14); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+C2OX2(272)=CO*(14)+SX(277) 3.628000e+20 0.000 9.685
1335. SX(468) ⇔ CO*(14) + SX(277) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -93.67
S298 (cal/mol*K) = 7.87
G298 (kcal/mol) = -96.01
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(468), SX(277); SX(468), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(468)=CO*(14)+SX(277) 8.960000e+10 0.422 0.000
1336. X(1) + SX(469) ⇔ CO*(14) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -44.12
S298 (cal/mol*K) = -3.55
G298 (kcal/mol) = -43.06
! Template reaction: Surface_Dissociation ! Flux pairs: SX(469), SX(277); SX(469), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(469)=CO*(14)+SX(277) 1.460000e+24 -0.213 12.978
1337. CO*(14) + SX(277) ⇔ X(1) + SX(470) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.8-3.6+3.5+7.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(405.233,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 403.2 to 405.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.36
S298 (cal/mol*K) = 10.00
G298 (kcal/mol) = 93.38
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(277), SX(470); CO*(14), SX(470); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 403.2 to 405.2 kJ/mol to match endothermicity of reaction. CO*(14)+SX(277)=X(1)+SX(470) 3.799000e+21 0.000 96.853
1338. CO2*(15) + SX(277) ⇔ X(1) + SX(455) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+11.4+13.7+14.9
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(132.599,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 132.3 to 132.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.63
S298 (cal/mol*K) = -9.46
G298 (kcal/mol) = 34.44
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(277), SX(455); CO2*(15), SX(455); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 132.3 to 132.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(277)=X(1)+SX(455) 2.325841e+22 0.000 31.692
1339. CO2*(15) + SX(277) ⇔ X(1) + SX(456) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.3+0.9+7.0+10.0
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(352.865,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 348.5 to 352.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.30
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = 85.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(277), SX(456); CO2*(15), SX(456); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 348.5 to 352.9 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(277)=X(1)+SX(456) 6.250000e+24 -0.475 84.337
1340. CO2*(15) + SX(277) ⇔ O*(11) + SX(471) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+6.8+10.1+11.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(186.291,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 44.52
S298 (cal/mol*K) = -15.54
G298 (kcal/mol) = 49.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(277), SX(471); CO2*(15), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(277)=O*(11)+SX(471) 3.628000e+20 0.000 44.525
1341. CO2*(15) + SX(277) ⇔ CX(33) + SX(472) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.6-3.5+3.2+6.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(384.674,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 383.5 to 384.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.65
S298 (cal/mol*K) = -13.08
G298 (kcal/mol) = 95.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(277), SX(472); CO2*(15), CX(33); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 383.5 to 384.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(277)=CX(33)+SX(472) 3.628000e+20 0.000 91.939
1342. CO2*(15) + SX(277) ⇔ O*(11) + SX(469) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+5.5+9.2+11.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(212.675,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 50.83
S298 (cal/mol*K) = -11.77
G298 (kcal/mol) = 54.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(277), SX(469); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(277)=O*(11)+SX(469) 3.628000e+20 0.000 50.831
1343. CO2*(15) + SX(277) ⇔ CX(33) + SX(473) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.4-3.9+2.9+6.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(391.752,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 388.5 to 391.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.86
S298 (cal/mol*K) = -10.80
G298 (kcal/mol) = 96.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(277), SX(473); CO2*(15), CX(33); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 388.5 to 391.8 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(277)=CX(33)+SX(473) 3.628000e+20 0.000 93.631
1344. CO*(14) + SX(313) ⇔ HCO*(16) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.14
S298 (cal/mol*K) = 14.12
G298 (kcal/mol) = -27.35
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), HCO*(16); SX(313), SX(277); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(313)=HCO*(16)+SX(277) 1.390000e+21 0.101 4.541
1345. X(1) + SX(474) ⇔ HCO*(16) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -21.16
S298 (cal/mol*K) = 16.57
G298 (kcal/mol) = -26.10
! Template reaction: Surface_Dissociation ! Flux pairs: SX(474), HCO*(16); SX(474), SX(277); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(474)=HCO*(16)+SX(277) 7.359755e+22 -0.106 6.489
1346. HCO*(16) + SX(277) ⇔ X(1) + SX(475) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.8-8.5-0.0+4.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(484.98,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 480.8 to 485.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.92
S298 (cal/mol*K) = -5.66
G298 (kcal/mol) = 116.60
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(277), SX(475); HCO*(16), SX(475); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 480.8 to 485.0 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(277)=X(1)+SX(475) 7.620000e+20 0.000 115.913
1347. O*(11) + SX(474) ⇔ HCOO*(17) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.79
S298 (cal/mol*K) = 10.79
G298 (kcal/mol) = -34.01
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), HCOO*(17); SX(474), SX(277); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(474)=HCOO*(17)+SX(277) 3.298000e+21 0.000 0.000
1348. CO2*(15) + SX(313) ⇔ HCOO*(17) + SX(277) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -26.06
S298 (cal/mol*K) = -6.99
G298 (kcal/mol) = -23.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(313), SX(277); CO2*(15), HCOO*(17); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(313)=HCOO*(17)+SX(277) 3.628000e+20 0.000 9.685
1349. X(1) + SX(476) ⇔ HCOO*(17) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.16
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = -49.61
! Template reaction: Surface_Dissociation ! Flux pairs: SX(476), HCOO*(17); SX(476), SX(277); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(476)=HCOO*(17)+SX(277) 1.460000e+24 -0.213 12.978
1350. CO*(14) + SX(465) ⇔ COOH*(18) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.94
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = -36.54
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), COOH*(18); SX(465), SX(277); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CO*(14)+SX(465)=COOH*(18)+SX(277) 1.390000e+21 0.101 4.541
1351. CO2*(15) + SX(313) ⇔ COOH*(18) + SX(277) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -22.59
S298 (cal/mol*K) = 2.73
G298 (kcal/mol) = -23.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(313), SX(277); CO2*(15), COOH*(18); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(313)=COOH*(18)+SX(277) 3.628000e+20 0.000 9.685
1352. X(1) + SX(477) ⇔ COOH*(18) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.25
S298 (cal/mol*K) = 10.72
G298 (kcal/mol) = -34.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(477), COOH*(18); SX(477), SX(277); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(477)=COOH*(18)+SX(277) 7.359755e+22 -0.106 6.489
1353. COOH*(18) + SX(277) ⇔ X(1) + SX(478) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.2-9.1-0.5+3.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(498.144,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 495.5 to 498.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 118.43
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = 121.13
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(277), SX(478); COOH*(18), SX(478); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 495.5 to 498.1 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(277)=X(1)+SX(478) 7.620000e+20 0.000 119.059
1354. HCOOH*(19) + SX(277) ⇔ OH*(12) + SX(474) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+4.6+7.9+9.5
SurfaceArrhenius(A=(1.17448e+10,'m^2/(mol*s)'), n=1.21478, Ea=(173.583,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 170.0 to 173.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.63
S298 (cal/mol*K) = -17.40
G298 (kcal/mol) = 45.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(474); HCOOH*(19), OH*(12); ! Estimated using template [O-C=R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 170.0 to 173.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(277)=OH*(12)+SX(474) 1.174481e+14 1.215 41.487
1355. HCOOH*(19) + SX(277) ⇔ HCOO*(17) + SX(313) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+8.1+10.8+12.2
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(148.746,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 141.5 to 148.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.82
S298 (cal/mol*K) = -18.59
G298 (kcal/mol) = 39.36
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(313); HCOOH*(19), HCOO*(17); ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 141.5 to 148.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(277)=HCOO*(17)+SX(313) 1.036968e+17 0.937 35.551
1356. HCOOH*(19) + SX(277) ⇔ HCO*(16) + SX(465) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+9.5+12.9+14.6
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(198.896,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW Ea raised from 197.0 to 198.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.08
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = 49.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(465); HCOOH*(19), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW ! Ea raised from 197.0 to 198.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(277)=HCO*(16)+SX(465) 1.405000e+24 -0.101 47.537
1357. HCOOH*(19) + SX(277) ⇔ COOH*(18) + SX(313) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+7.3+10.3+11.8
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(164.038,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_vdW Ea raised from 156.0 to 164.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.29
S298 (cal/mol*K) = -8.87
G298 (kcal/mol) = 39.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(313); HCOOH*(19), COOH*(18); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_vdW ! Ea raised from 156.0 to 164.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(277)=COOH*(18)+SX(313) 1.036968e+17 0.937 39.206
1358. HCOOH*(19) + SX(277) ⇔ H*(10) + SX(477) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+6.5+9.7+11.4
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(179.376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 172.1 to 179.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.14
S298 (cal/mol*K) = -12.03
G298 (kcal/mol) = 44.72
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(477); HCOOH*(19), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 172.1 to 179.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(277)=H*(10)+SX(477) 1.036968e+17 0.937 42.872
1359. HCOOH*(19) + SX(277) ⇔ H*(10) + SX(476) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6+3.3+7.6+9.8
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(240.286,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 236.7 to 240.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.57
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = 59.31
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(476); HCOOH*(19), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 236.7 to 240.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(277)=H*(10)+SX(476) 1.036968e+17 0.937 57.430
1360. HCOOH*(19) + SX(277) ⇔ X(1) + SX(459) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+9.7+12.6+14.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(164.774,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 162.2 to 164.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.77
S298 (cal/mol*K) = 1.33
G298 (kcal/mol) = 38.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(277), SX(459); HCOOH*(19), SX(459); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 162.2 to 164.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(277)=X(1)+SX(459) 2.176000e+22 0.000 39.382
1361. HCOOH*(19) + SX(277) ⇔ X(1) + SX(460) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.4-2.9+4.5+8.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(429.817,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 425.2 to 429.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.62
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = 100.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(277), SX(460); HCOOH*(19), SX(460); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 425.2 to 429.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(277)=X(1)+SX(460) 3.234000e+23 0.000 102.729
1362. HCOOH*(19) + SX(277) ⇔ O*(11) + SX(479) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+9.4+11.7+12.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(130.784,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 129.2 to 130.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.88
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = 30.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(277), SX(479); HCOOH*(19), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 129.2 to 130.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(277)=O*(11)+SX(479) 1.814000e+20 0.000 31.258
1363. HCOOH*(19) + SX(277) ⇔ CX(33) + SX(417) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6-0.2+5.3+8.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(314.896,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 309.0 to 314.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.84
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = 75.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(277), SX(417); HCOOH*(19), CX(33); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 309.0 to 314.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(277)=CX(33)+SX(417) 1.814000e+20 0.000 75.262
1364. HCOOH*(19) + SX(277) ⇔ O*(11) + SX(480) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+5.5+9.1+10.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(205.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 204.0 to 205.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.76
S298 (cal/mol*K) = -5.75
G298 (kcal/mol) = 50.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(277), SX(480); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 204.0 to 205.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(277)=O*(11)+SX(480) 1.814000e+20 0.000 49.129
1365. HCOOH*(19) + SX(277) ⇔ CX(33) + SX(418) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.7-2.2+3.9+7.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(353.507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 347.4 to 353.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.02
S298 (cal/mol*K) = -8.50
G298 (kcal/mol) = 85.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(277), SX(418); HCOOH*(19), CX(33); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 347.4 to 353.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(277)=CX(33)+SX(418) 1.814000e+20 0.000 84.490
1366. CH2O*(20) + SX(277) ⇔ HCO*(16) + SX(313) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.95
S298 (cal/mol*K) = -22.51
G298 (kcal/mol) = 28.65
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(313); CH2O*(20), HCO*(16); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(20)+SX(277)=HCO*(16)+SX(313) 2.073936e+17 0.937 29.088
1367. CH2O*(20) + SX(277) ⇔ H*(10) + SX(474) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.71
S298 (cal/mol*K) = -31.51
G298 (kcal/mol) = 25.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(474); CH2O*(20), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(20)+SX(277)=H*(10)+SX(474) 2.073936e+17 0.937 29.088
1368. CH2O*(20) + SX(277) ⇔ X(1) + SX(457) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+14.1+15.5+16.2
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(81.8113,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 80.1 to 81.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.14
S298 (cal/mol*K) = -20.02
G298 (kcal/mol) = 25.11
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(277), SX(457); CH2O*(20), SX(457); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 80.1 to 81.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(277)=X(1)+SX(457) 2.176000e+22 0.000 19.553
1369. CH2O*(20) + SX(277) ⇔ X(1) + SX(458) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.4+1.0+7.2+10.3
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(353.723,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 349.4 to 353.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.50
S298 (cal/mol*K) = -12.93
G298 (kcal/mol) = 87.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(277), SX(458); CH2O*(20), SX(458); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 349.4 to 353.7 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(277)=X(1)+SX(458) 3.234000e+23 0.000 84.542
1370. CH2O*(20) + SX(277) ⇔ O*(11) + SX(481) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+12.2+13.5+14.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(78.2992,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.71
S298 (cal/mol*K) = -24.20
G298 (kcal/mol) = 25.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(277), SX(481); CH2O*(20), O*(11); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(277)=O*(11)+SX(481) 1.814000e+20 0.000 18.714
1371. CH2O*(20) + SX(277) ⇔ CX(33) + SX(334) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8+2.3+6.9+9.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(268.112,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 264.9 to 268.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.30
S298 (cal/mol*K) = -28.94
G298 (kcal/mol) = 71.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(277), SX(334); CH2O*(20), CX(33); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 264.9 to 268.1 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(277)=CX(33)+SX(334) 1.814000e+20 0.000 64.080
1372. CH2O*(20) + SX(277) ⇔ O*(11) + SX(482) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.6+14.5+14.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(50.2492,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 49.6 to 50.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.85
S298 (cal/mol*K) = -26.04
G298 (kcal/mol) = 19.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(277), SX(482); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 49.6 to 50.2 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(277)=O*(11)+SX(482) 1.814000e+20 0.000 12.010
1373. CH2O*(20) + SX(277) ⇔ CX(33) + SX(335) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6+5.3+9.0+10.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(208.872,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 204.9 to 208.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.96
S298 (cal/mol*K) = -32.25
G298 (kcal/mol) = 58.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(277), SX(335); CH2O*(20), CX(33); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 204.9 to 208.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(277)=CX(33)+SX(335) 1.814000e+20 0.000 49.921
1374. O*(11) + SX(483) ⇔ CH3O*(21) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.45
S298 (cal/mol*K) = 14.46
G298 (kcal/mol) = -13.76
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH3O*(21); SX(483), SX(277); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(483)=CH3O*(21)+SX(277) 3.298000e+21 0.000 0.000
1375. CH2O*(20) + SX(313) ⇔ CH3O*(21) + SX(277) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -28.72
S298 (cal/mol*K) = -10.01
G298 (kcal/mol) = -25.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(313), SX(277); CH2O*(20), CH3O*(21); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(313)=CH3O*(21)+SX(277) 1.814000e+20 0.000 9.685
1376. X(1) + SX(484) ⇔ CH3O*(21) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -33.52
S298 (cal/mol*K) = 6.14
G298 (kcal/mol) = -35.35
! Template reaction: Surface_Dissociation ! Flux pairs: SX(484), CH3O*(21); SX(484), SX(277); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(484)=CH3O*(21)+SX(277) 1.460000e+24 -0.213 12.978
1377. O*(11) + SX(485) ⇔ CH3O2*(22) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -22.64
S298 (cal/mol*K) = 15.89
G298 (kcal/mol) = -27.37
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH3O2*(22); SX(485), SX(277); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(485)=CH3O2*(22)+SX(277) 3.298000e+21 0.000 0.000
1378. CH2O*(20) + SX(465) ⇔ CH3O2*(22) + SX(277) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -38.44
S298 (cal/mol*K) = -4.95
G298 (kcal/mol) = -36.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(465), SX(277); CH2O*(20), CH3O2*(22); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(465)=CH3O2*(22)+SX(277) 1.814000e+20 0.000 9.685
1379. HCOOH*(19) + SX(313) ⇔ CH3O2*(22) + SX(277) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -13.30
S298 (cal/mol*K) = 10.72
G298 (kcal/mol) = -16.50
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(313), SX(277); HCOOH*(19), CH3O2*(22); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(313)=CH3O2*(22)+SX(277) 1.814000e+20 0.000 9.685
1380. X(1) + SX(486) ⇔ CH3O2*(22) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -36.96
S298 (cal/mol*K) = 14.47
G298 (kcal/mol) = -41.27
! Template reaction: Surface_Dissociation ! Flux pairs: SX(486), CH3O2*(22); SX(486), SX(277); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(486)=CH3O2*(22)+SX(277) 1.460000e+24 -0.213 12.978
1381. CH3OH*(23) + SX(277) ⇔ OH*(12) + SX(483) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+8.2+10.6+11.8
SurfaceArrhenius(A=(3.48984e+11,'m^2/(mol*s)'), n=1.07571, Ea=(125.031,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 26.64
S298 (cal/mol*K) = -21.09
G298 (kcal/mol) = 32.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(483); CH3OH*(23), OH*(12); ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(277)=OH*(12)+SX(483) 3.489842e+15 1.076 29.883
1382. CH3OH*(23) + SX(277) ⇔ CH3O*(21) + SX(313) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+6.6+9.9+11.5
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(176.219,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*C] for rate rule [O-R;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 172.3 to 176.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.18
S298 (cal/mol*K) = -18.61
G298 (kcal/mol) = 46.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(313); CH3OH*(23), CH3O*(21); ! Estimated using template [O-R;*C] for rate rule [O-R;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 172.3 to 176.2 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(277)=CH3O*(21)+SX(313) 1.036968e+17 0.937 42.117
1383. CH3OH*(23) + SX(277) ⇔ CH3X(35) + SX(465) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+9.9+13.2+14.8
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(191.176,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 45.69
S298 (cal/mol*K) = -11.72
G298 (kcal/mol) = 49.19
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(465); CH3OH*(23), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(277)=CH3X(35)+SX(465) 1.405000e+24 -0.101 45.692
1384. CH3OH*(23) + SX(277) ⇔ CH3OX(49) + SX(313) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 27.50
S298 (cal/mol*K) = -18.39
G298 (kcal/mol) = 32.98
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(313); CH3OH*(23), CH3OX(49); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(277)=CH3OX(49)+SX(313) 3.110904e+17 0.937 29.088
1385. CH3OH*(23) + SX(277) ⇔ H*(10) + SX(485) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+9.5+11.9+13.2
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(129.786,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 126.9 to 129.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.33
S298 (cal/mol*K) = -15.90
G298 (kcal/mol) = 35.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(485); CH3OH*(23), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 126.9 to 129.8 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(277)=H*(10)+SX(485) 3.110904e+17 0.937 31.019
1386. CH3OH*(23) + SX(277) ⇔ H*(10) + SX(484) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+5.4+9.1+10.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(198.803,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 197.9 to 198.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.30
S298 (cal/mol*K) = -17.18
G298 (kcal/mol) = 52.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(484); CH3OH*(23), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 197.9 to 198.8 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(277)=H*(10)+SX(484) 1.036968e+17 0.937 47.515
1387. H2X(53) + SX(277) ⇔ H*(10) + SX(313) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 24.36
S298 (cal/mol*K) = -28.90
G298 (kcal/mol) = 32.97
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(313); H2X(53), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [H-H;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(53)+SX(277)=H*(10)+SX(313) 2.073936e+17 0.937 29.088
1388. O*(11) + SX(487) ⇔ COXX(63) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -49.40
S298 (cal/mol*K) = 8.97
G298 (kcal/mol) = -52.07
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(277); SX(487), COXX(63); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(487)=COXX(63)+SX(277) 3.298000e+21 0.000 0.000
1389. CX(33) + SX(463) ⇔ COXX(63) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -79.53
S298 (cal/mol*K) = 17.48
G298 (kcal/mol) = -84.74
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), SX(277); SX(463), COXX(63); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(33)+SX(463)=COXX(63)+SX(277) 2.430000e+21 -0.312 28.418 DUPLICATE
1390. O*(11) + SX(488) ⇔ COXX(63) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -162.20
S298 (cal/mol*K) = 6.91
G298 (kcal/mol) = -164.25
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), COXX(63); SX(488), SX(277); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(488)=COXX(63)+SX(277) 3.298000e+21 0.000 0.000
1391. CX(33) + SX(463) ⇔ COXX(63) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -79.53
S298 (cal/mol*K) = 17.48
G298 (kcal/mol) = -84.74
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), COXX(63); SX(463), SX(277); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(33)+SX(463)=COXX(63)+SX(277) 2.430000e+21 -0.312 28.418 DUPLICATE
1392. CO2*(15) + C2OX3(297) ⇔ COXX(63) + SX(277) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -143.70
S298 (cal/mol*K) = 3.41
G298 (kcal/mol) = -144.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2OX3(297), SX(277); CO2*(15), COXX(63); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+C2OX3(297)=COXX(63)+SX(277) 3.628000e+20 0.000 9.685
1393. SX(489) ⇔ COXX(63) + SX(277) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -116.99
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = -117.72
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(489), SX(277); SX(489), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(489)=COXX(63)+SX(277) 8.960000e+10 0.422 0.000
1394. X(1) + SX(490) ⇔ COXX(63) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -37.49
S298 (cal/mol*K) = 4.23
G298 (kcal/mol) = -38.75
! Template reaction: Surface_Dissociation ! Flux pairs: SX(490), SX(277); SX(490), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(490)=COXX(63)+SX(277) 1.460000e+24 -0.213 12.978
1395. X(1) + SX(491) ⇔ COXX(63) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -128.50
S298 (cal/mol*K) = 8.82
G298 (kcal/mol) = -131.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(491), COXX(63); SX(491), SX(277); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(491)=COXX(63)+SX(277) 1.460000e+24 -0.213 12.978
1396. O*(11) + SX(492) ⇔ CHOX2(64) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.98
S298 (cal/mol*K) = 9.62
G298 (kcal/mol) = -32.85
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(277); SX(492), CHOX2(64); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(492)=CHOX2(64)+SX(277) 3.298000e+21 0.000 0.000
1397. CX(33) + SX(493) ⇔ CHOX2(64) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -68.62
S298 (cal/mol*K) = 7.43
G298 (kcal/mol) = -70.84
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), SX(277); SX(493), CHOX2(64); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CX(33)+SX(493)=CHOX2(64)+SX(277) 2.430000e+21 -0.312 28.418
1398. O*(11) + SX(494) ⇔ CHOX2(64) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -53.13
S298 (cal/mol*K) = -4.35
G298 (kcal/mol) = -51.83
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CHOX2(64); SX(494), SX(277); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(494)=CHOX2(64)+SX(277) 3.298000e+21 0.000 0.000
1399. CHX(34) + SX(463) ⇔ CHOX2(64) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -35.85
S298 (cal/mol*K) = 20.66
G298 (kcal/mol) = -42.01
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(34), CHOX2(64); SX(463), SX(277); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHX(34)+SX(463)=CHOX2(64)+SX(277) 4.400000e+22 0.101 10.134
1400. COXX(63) + SX(313) ⇔ CHOX2(64) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.00
S298 (cal/mol*K) = 10.50
G298 (kcal/mol) = -15.13
! Template reaction: Surface_Abstraction ! Flux pairs: COXX(63), CHOX2(64); SX(313), SX(277); ! Estimated using template [C#*;*R-H] for rate rule [C#*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction COXX(63)+SX(313)=CHOX2(64)+SX(277) 4.400000e+22 0.101 10.134
1401. CO2*(15) + SX(327) ⇔ CHOX2(64) + SX(277) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -140.19
S298 (cal/mol*K) = -4.52
G298 (kcal/mol) = -138.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(327), SX(277); CO2*(15), CHOX2(64); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(327)=CHOX2(64)+SX(277) 3.628000e+20 0.000 9.685
1402. SX(495) ⇔ CHOX2(64) + SX(277) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -99.33
S298 (cal/mol*K) = 6.31
G298 (kcal/mol) = -101.21
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(495), SX(277); SX(495), CHOX2(64); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(495)=CHOX2(64)+SX(277) 8.960000e+10 0.422 0.000
1403. X(1) + SX(496) ⇔ CHOX2(64) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+12.0+14.5+15.7
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(144.037,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 34.43
S298 (cal/mol*K) = 7.17
G298 (kcal/mol) = 32.29
! Template reaction: Surface_Dissociation ! Flux pairs: SX(496), SX(277); SX(496), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(496)=CHOX2(64)+SX(277) 1.460000e+24 -0.213 34.426
1404. X(1) + SX(497) ⇔ CHOX2(64) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -76.04
S298 (cal/mol*K) = -2.76
G298 (kcal/mol) = -75.22
! Template reaction: Surface_Dissociation ! Flux pairs: SX(497), CHOX2(64); SX(497), SX(277); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(497)=CHOX2(64)+SX(277) 1.460000e+24 -0.213 12.978
1405. O*(11) + SX(498) ⇔ CH2OX2(55) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -14.57
S298 (cal/mol*K) = 23.76
G298 (kcal/mol) = -21.65
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH2OX2(55); SX(498), SX(277); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(498)=CH2OX2(55)+SX(277) 3.298000e+21 0.000 0.000
1406. CH2X(36) + SX(463) ⇔ CH2OX2(55) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -35.91
S298 (cal/mol*K) = 22.72
G298 (kcal/mol) = -42.68
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH2OX2(55); SX(463), SX(277); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2X(36)+SX(463)=CH2OX2(55)+SX(277) 1.390000e+21 0.101 4.541
1407. CHOX2(64) + SX(313) ⇔ CH2OX2(55) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.61
S298 (cal/mol*K) = 10.95
G298 (kcal/mol) = -33.87
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), CH2OX2(55); SX(313), SX(277); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(313)=CH2OX2(55)+SX(277) 1.390000e+21 0.101 4.541
1408. X(1) + SX(499) ⇔ CH2OX2(55) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = -0.08
G298 (kcal/mol) = -13.18
! Template reaction: Surface_Dissociation ! Flux pairs: SX(499), CH2OX2(55); SX(499), SX(277); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(499)=CH2OX2(55)+SX(277) 7.359755e+22 -0.106 6.489
1409. X(1) + SX(500) ⇔ CH2OX2(55) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -17.67
S298 (cal/mol*K) = -0.62
G298 (kcal/mol) = -17.48
! Template reaction: Surface_Dissociation ! Flux pairs: SX(500), CH2OX2(55); SX(500), SX(277); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(500)=CH2OX2(55)+SX(277) 1.460000e+24 -0.213 12.978
1410. O*(11) + SX(501) ⇔ SX(277) + SX(350) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.98
S298 (cal/mol*K) = 17.01
G298 (kcal/mol) = -16.05
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(350); SX(501), SX(277); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(501)=SX(277)+SX(350) 3.298000e+21 0.000 0.000
1411. CO*(14) + SX(499) ⇔ SX(277) + SX(350) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.20
S298 (cal/mol*K) = 12.11
G298 (kcal/mol) = -20.81
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), SX(350); SX(499), SX(277); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(499)=SX(277)+SX(350) 1.390000e+21 0.101 4.541
1412. CH2O*(20) + SX(468) ⇔ SX(277) + SX(350) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -92.35
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = -92.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(468), SX(350); CH2O*(20), SX(277); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(468)=SX(277)+SX(350) 1.814000e+20 0.000 9.685
1413. SX(463) + SX(383) ⇔ SX(277) + SX(350) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -35.17
S298 (cal/mol*K) = 24.38
G298 (kcal/mol) = -42.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(463), SX(350); SX(383), SX(277); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW SX(463)+SX(383)=SX(277)+SX(350) 1.814000e+20 0.000 9.685
1414. X(1) + SX(502) ⇔ SX(277) + SX(350) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.14
S298 (cal/mol*K) = 10.25
G298 (kcal/mol) = -23.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(502), SX(350); SX(502), SX(277); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(502)=SX(277)+SX(350) 7.359755e+22 -0.106 6.489
1415. X(1) + SX(503) ⇔ SX(277) + SX(350) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.83
S298 (cal/mol*K) = 8.29
G298 (kcal/mol) = -35.30
! Template reaction: Surface_Dissociation ! Flux pairs: SX(503), SX(350); SX(503), SX(277); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(503)=SX(277)+SX(350) 1.460000e+24 -0.213 12.978
1416. SX(277) + SX(350) ⇔ X(1) + SX(504) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.7-8.4+0.0+4.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(484.422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 478.2 to 484.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.30
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = 115.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(277), SX(504); SX(350), SX(504); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 478.2 to 484.4 kJ/mol to match endothermicity of reaction. SX(277)+SX(350)=X(1)+SX(504) 7.620000e+20 0.000 115.780
1417. O*(11) + SX(505) ⇔ SX(56) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -121.43
S298 (cal/mol*K) = 9.61
G298 (kcal/mol) = -124.30
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(56); SX(505), SX(277); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(505)=SX(56)+SX(277) 3.298000e+21 0.000 0.000
1418. CHOX2(64) + SX(465) ⇔ SX(56) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -98.36
S298 (cal/mol*K) = 3.08
G298 (kcal/mol) = -99.27
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), SX(56); SX(465), SX(277); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHOX2(64)+SX(465)=SX(56)+SX(277) 1.390000e+21 0.101 4.541
1419. CH2OX(57) + SX(463) ⇔ SX(56) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -92.10
S298 (cal/mol*K) = 14.78
G298 (kcal/mol) = -96.50
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(56); SX(463), SX(277); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2OX(57)+SX(463)=SX(56)+SX(277) 1.390000e+21 0.101 4.541
1420. HOCOXX(65) + SX(313) ⇔ SX(56) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -83.43
S298 (cal/mol*K) = 5.83
G298 (kcal/mol) = -85.17
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), SX(56); SX(313), SX(277); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(313)=SX(56)+SX(277) 1.390000e+21 0.101 4.541
1421. X(1) + SX(506) ⇔ SX(56) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -68.38
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -65.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(506), SX(56); SX(506), SX(277); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(506)=SX(56)+SX(277) 7.359755e+22 -0.106 6.489
1422. X(1) + SX(507) ⇔ SX(56) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -97.19
S298 (cal/mol*K) = -13.12
G298 (kcal/mol) = -93.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(507), SX(56); SX(507), SX(277); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(507)=SX(56)+SX(277) 1.460000e+24 -0.213 12.978
1423. CH4X(66) + SX(277) ⇔ CH3X(35) + SX(313) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+6.1+9.7+11.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(197.728,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW Ea raised from 192.3 to 197.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.96
S298 (cal/mol*K) = -30.30
G298 (kcal/mol) = 54.99
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(313); CH4X(66), CH3X(35); ! Estimated using template [AdsorbateVdW;*C] for rate rule [C-R;*#C] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW ! Ea raised from 192.3 to 197.7 kJ/mol to match endothermicity of reaction. CH4X(66)+SX(277)=CH3X(35)+SX(313) 4.147872e+17 0.937 47.258
1424. CH4X(66) + SX(277) ⇔ H*(10) + SX(483) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 27.14
S298 (cal/mol*K) = -38.11
G298 (kcal/mol) = 38.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(277), SX(483); CH4X(66), H*(10); ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH4X(66)+SX(277)=H*(10)+SX(483) 4.147872e+17 0.937 29.088
1425. CH2X(36) + SX(465) ⇔ CH3OX(49) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -66.08
S298 (cal/mol*K) = 8.93
G298 (kcal/mol) = -68.74
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH3OX(49); SX(465), SX(277); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH2X(36)+SX(465)=CH3OX(49)+SX(277) 1.390000e+21 0.101 4.541
1426. CH2OX(57) + SX(313) ⇔ CH3OX(49) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -54.52
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = -57.16
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), CH3OX(49); SX(313), SX(277); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(57)+SX(313)=CH3OX(49)+SX(277) 1.390000e+21 0.101 4.541
1427. CH2O*(20) + SX(313) ⇔ CH3OX(49) + SX(277) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -42.40
S298 (cal/mol*K) = -9.79
G298 (kcal/mol) = -39.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(313), SX(277); CH2O*(20), CH3OX(49); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(313)=CH3OX(49)+SX(277) 1.814000e+20 0.000 9.685
1428. X(1) + SX(485) ⇔ CH3OX(49) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -30.24
S298 (cal/mol*K) = 5.08
G298 (kcal/mol) = -31.75
! Template reaction: Surface_Dissociation ! Flux pairs: SX(485), CH3OX(49); SX(485), SX(277); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(485)=CH3OX(49)+SX(277) 7.359755e+22 -0.106 6.489
1429. O*(11) + SX(508) ⇔ SX(277) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -24.27
S298 (cal/mol*K) = 21.19
G298 (kcal/mol) = -30.58
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(277); SX(508), SX(277); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(508)=SX(277)+SX(277) 3.298000e+21 0.000 0.000
1430. CX(33) + SX(509) ⇔ SX(277) + SX(277) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = 26.04
G298 (kcal/mol) = -81.43
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), SX(277); SX(509), SX(277); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(33)+SX(509)=SX(277)+SX(277) 4.860000e+21 -0.312 28.418
1431. CO2*(15) + SX(488) ⇔ SX(277) + SX(277) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -159.22
S298 (cal/mol*K) = 13.72
G298 (kcal/mol) = -163.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(488), SX(277); CO2*(15), SX(277); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(488)=SX(277)+SX(277) 3.628000e+20 0.000 9.685
1432. SX(510) ⇔ SX(277) + SX(277) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -127.32
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = -127.86
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(510), SX(277); SX(510), SX(277); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(510)=SX(277)+SX(277) 8.960000e+10 0.422 0.000
1433. X(1) + SX(511) ⇔ SX(277) + SX(277) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -73.49
S298 (cal/mol*K) = 4.94
G298 (kcal/mol) = -74.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(511), SX(277); SX(511), SX(277); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(511)=SX(277)+SX(277) 1.460000e+24 -0.213 12.978
1434. SX(386) ⇔ SX(512) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.0+9.6+10.4
SurfaceArrhenius(A=(5e+12,'s^-1'), n=0, Ea=(89.7662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration Ea raised from 86.6 to 89.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.71
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = 20.34
! Template reaction: Surface_Migration ! Flux pairs: SX(386), SX(512); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration ! Ea raised from 86.6 to 89.8 kJ/mol to match endothermicity of reaction. SX(386)=SX(512) 5.000000e+12 0.000 21.455
1435. SX(386) ⇔ SX(513) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+2.1+5.7+7.5
SurfaceArrhenius(A=(1e+13,'s^-1'), n=0, Ea=(209.327,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Migration Ea raised from 206.2 to 209.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.28
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = 51.92
! Template reaction: Surface_Migration ! Flux pairs: SX(386), SX(513); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Migration ! Ea raised from 206.2 to 209.3 kJ/mol to match endothermicity of reaction. SX(386)=SX(513) 1.000000e+13 0.000 50.030
1436. X(1) + SX(386) ⇔ CO*(14) + SX(349) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+12.4+14.5+15.6
SurfaceArrhenius(A=(1.47195e+19,'m^2/(mol*s)'), n=-0.1065, Ea=(123.155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation Ea raised from 122.4 to 123.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.25
S298 (cal/mol*K) = -15.84
G298 (kcal/mol) = 33.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(386), CO*(14); SX(386), SX(349); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation ! Ea raised from 122.4 to 123.2 kJ/mol to match endothermicity of reaction. X(1)+SX(386)=CO*(14)+SX(349) 1.471951e+23 -0.106 29.435
1437. X(1) + SX(386) ⇔ SX(405) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.6+16.2
SurfaceArrhenius(A=(8.54e+15,'m^2/(mol*s)'), n=0.549, Ea=(58.9774,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_DoubleBond_to_Bidentate Ea raised from 58.5 to 59.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.98
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = 16.67
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), SX(405); SX(386), SX(405); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_DoubleBond_to_Bidentate ! Ea raised from 58.5 to 59.0 kJ/mol to match endothermicity of reaction. X(1)+SX(386)=SX(405) 8.540000e+19 0.549 14.096
1438. CO2(4) + SX(386) ⇔ SX(514) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.2, n=0, Ea=(141.401,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 137.4 to 141.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.85
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = 41.50
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(514); SX(386), SX(514); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 137.4 to 141.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(386)=SX(514) 2.000e-01 0.000 33.796 STICK
1439. CO2(4) + SX(386) ⇔ SX(515) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.2, n=0, Ea=(150.631,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 146.3 to 150.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.97
S298 (cal/mol*K) = -26.32
G298 (kcal/mol) = 42.81
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(515); SX(386), SX(515); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 146.3 to 150.6 kJ/mol to match endothermicity of reaction. CO2(4)+SX(386)=SX(515) 2.000e-01 0.000 36.002 STICK
1440. CH2O(6) + SX(386) ⇔ SX(516) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.45
S298 (cal/mol*K) = -32.93
G298 (kcal/mol) = 13.27
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(516); SX(386), SX(516); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(386)=SX(516) 1.000e-01 0.000 17.462 STICK
1441. CH2O(6) + SX(386) ⇔ SX(517) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -22.67
S298 (cal/mol*K) = -39.86
G298 (kcal/mol) = -10.80
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(517); SX(386), SX(517); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(386)=SX(517) 1.000e-01 0.000 17.462 STICK
1442. HCOOH(7) + SX(386) ⇔ SX(518) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.93
S298 (cal/mol*K) = -28.52
G298 (kcal/mol) = 22.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(518); SX(386), SX(518); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(386)=SX(518) 1.000e-01 0.000 17.462 STICK
1443. HCOOH(7) + SX(386) ⇔ SX(519) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.54
S298 (cal/mol*K) = -29.80
G298 (kcal/mol) = 20.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(519); SX(386), SX(519); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(386)=SX(519) 1.000e-01 0.000 17.462 STICK
1444. HCOOCH3(9) + SX(386) ⇔ SX(520) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.74
S298 (cal/mol*K) = -30.51
G298 (kcal/mol) = 23.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(520); SX(386), SX(520); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(386)=SX(520) 1.000e-01 0.000 17.462 STICK
1445. HCOOCH3(9) + SX(386) ⇔ SX(521) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.35
S298 (cal/mol*K) = -31.78
G298 (kcal/mol) = 21.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(521); SX(386), SX(521); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(386)=SX(521) 1.000e-01 0.000 17.462 STICK
1446. H*(10) + SX(386) ⇔ X(1) + SX(522) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6+5.8+9.6+11.5
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(218.502,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 217.5 to 218.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.99
S298 (cal/mol*K) = 1.60
G298 (kcal/mol) = 51.52
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(522); SX(386), SX(522); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 217.5 to 218.5 kJ/mol to match endothermicity of reaction. H*(10)+SX(386)=X(1)+SX(522) 1.524000e+21 0.000 52.223
1447. CO2XX(523) + SX(383) ⇔ O*(11) + SX(386) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+8.1+10.8+12.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(155.739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.22
S298 (cal/mol*K) = 14.92
G298 (kcal/mol) = 32.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(383), SX(386); CO2XX(523), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CO2XX(523)+SX(383)=O*(11)+SX(386) 1.814000e+20 0.000 37.223
1448. X(1) + SX(391) ⇔ O*(11) + SX(386) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.0+9.0+11.0
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(227.705,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C=O;VacantSite Exact match found for rate rule [O-C=O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 4.11
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = 5.00
! Template reaction: Surface_Dissociation ! Flux pairs: SX(391), SX(386); SX(391), O*(11); ! From training reaction 28 used for O-C=O;VacantSite ! Exact match found for rate rule [O-C=O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(391)=O*(11)+SX(386) 8.733000e+20 0.000 54.423
1449. OH*(12) + SX(386) ⇔ X(1) + SX(524) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.7-3.7+3.2+6.7
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(400.731,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 397.7 to 400.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.05
S298 (cal/mol*K) = -2.77
G298 (kcal/mol) = 95.88
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(524); SX(386), SX(524); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 397.7 to 400.7 kJ/mol to match endothermicity of reaction. OH*(12)+SX(386)=X(1)+SX(524) 1.524000e+21 0.000 95.777
1450. SX(204) + SX(383) ⇔ CO*(14) + SX(386) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -109.21
S298 (cal/mol*K) = 6.24
G298 (kcal/mol) = -111.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(204), SX(386); SX(383), CO*(14); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(204)+SX(383)=CO*(14)+SX(386) 3.628000e+20 0.000 9.685
1451. X(1) + SX(525) ⇔ CO*(14) + SX(386) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.41
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -16.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(525), SX(386); SX(525), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(525)=CO*(14)+SX(386) 7.359755e+22 -0.106 6.489
1452. CO*(14) + SX(386) ⇔ X(1) + SX(526) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -45.1-13.6-3.1+2.1
SurfaceArrhenius(A=(7.598e+17,'m^2/(mol*s)'), n=0, Ea=(602.95,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 600.7 to 602.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 143.56
S298 (cal/mol*K) = -13.97
G298 (kcal/mol) = 147.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(386), SX(526); CO*(14), SX(526); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 600.7 to 602.9 kJ/mol to match endothermicity of reaction. CO*(14)+SX(386)=X(1)+SX(526) 7.598000e+21 0.000 144.108
1453. CO2*(15) + SX(386) ⇔ X(1) + SX(514) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+11.4+13.7+14.9
SurfaceArrhenius(A=(2.486e+18,'m^2/(mol*s)'), n=0, Ea=(134.144,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Addition_Single_vdW Ea raised from 133.1 to 134.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.81
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = 33.55
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(386), SX(514); CO2*(15), SX(514); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 133.1 to 134.1 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(386)=X(1)+SX(514) 2.486000e+22 0.000 32.061
1454. CO2*(15) + SX(386) ⇔ X(1) + SX(515) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+12.2+14.6+15.8
SurfaceArrhenius(A=(1.25e+21,'m^2/(mol*s)'), n=-0.475, Ea=(143.373,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Addition_Single_vdW Ea raised from 142.0 to 143.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.93
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = 34.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(386), SX(515); CO2*(15), SX(515); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 142.0 to 143.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(386)=X(1)+SX(515) 1.250000e+25 -0.475 34.267
1455. CO2*(15) + SX(386) ⇔ CO*(14) + SX(391) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+14.7+15.4+15.8
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.60
S298 (cal/mol*K) = -12.35
G298 (kcal/mol) = 6.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(386), SX(391); CO2*(15), CO*(14); ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(386)=CO*(14)+SX(391) 7.256000e+20 0.000 9.685
1456. CO2*(15) + SX(386) ⇔ CO*(14) + SX(388) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+11.0+12.9+13.9
SurfaceArrhenius(A=(7.256e+16,'m^2/(mol*s)'), n=0, Ea=(112.813,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 110.6 to 112.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.43
S298 (cal/mol*K) = -12.23
G298 (kcal/mol) = 30.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(386), SX(388); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 110.6 to 112.8 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(386)=CO*(14)+SX(388) 7.256000e+20 0.000 26.963
1457. HCO*(16) + SX(386) ⇔ X(1) + SX(527) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.2+9.2+11.2
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(229.86,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 226.8 to 229.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.22
S298 (cal/mol*K) = -0.40
G298 (kcal/mol) = 54.34
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(386), SX(527); HCO*(16), SX(527); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 226.8 to 229.9 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(386)=X(1)+SX(527) 1.524000e+21 0.000 54.938
1458. HCO*(16) + SX(386) ⇔ X(1) + SX(528) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+4.8+9.0+11.0
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(236.401,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 232.7 to 236.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.63
S298 (cal/mol*K) = -3.55
G298 (kcal/mol) = 56.69
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(528); SX(386), SX(528); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 232.7 to 236.4 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(386)=X(1)+SX(528) 1.524000e+21 0.000 56.501
1459. HCOO*(17) + SX(386) ⇔ X(1) + SX(529) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.7-2.7+3.9+7.2
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(381.414,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 376.3 to 381.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.94
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = 89.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(529); SX(386), SX(529); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 376.3 to 381.4 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(386)=X(1)+SX(529) 1.524000e+21 0.000 91.160
1460. COOH*(18) + SX(386) ⇔ X(1) + SX(530) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+8.2+11.2+12.7
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(172.608,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 171.1 to 172.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.90
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = 42.03
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(386), SX(530); COOH*(18), SX(530); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 171.1 to 172.6 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(386)=X(1)+SX(530) 1.524000e+21 0.000 41.254
1461. COOH*(18) + SX(386) ⇔ X(1) + SX(531) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+6.5+10.1+11.9
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(204.138,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 202.4 to 204.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.38
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 49.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(531); SX(386), SX(531); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 202.4 to 204.1 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(386)=X(1)+SX(531) 1.524000e+21 0.000 48.790
1462. HCOOH*(19) + SX(386) ⇔ X(1) + SX(518) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+12.8+14.8+15.8
SurfaceArrhenius(A=(6.1232e+18,'m^2/(mol*s)'), n=0, Ea=(115.154,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 110.8 to 115.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.48
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = 25.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(386), SX(518); HCOOH*(19), SX(518); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 110.8 to 115.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(386)=X(1)+SX(518) 6.123200e+22 0.000 27.522
1463. HCOOH*(19) + SX(386) ⇔ X(1) + SX(519) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+14.2+16.1+17.0
SurfaceArrhenius(A=(6.468e+19,'m^2/(mol*s)'), n=0, Ea=(106.551,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 100.8 to 106.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.09
S298 (cal/mol*K) = 3.34
G298 (kcal/mol) = 23.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(386), SX(519); HCOOH*(19), SX(519); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 100.8 to 106.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(386)=X(1)+SX(519) 6.468000e+23 0.000 25.466
1464. HCOOH*(19) + SX(386) ⇔ CO*(14) + SX(399) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.21
S298 (cal/mol*K) = 1.20
G298 (kcal/mol) = 6.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(386), SX(399); HCOOH*(19), CO*(14); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(386)=CO*(14)+SX(399) 3.628000e+20 0.000 9.685
1465. HCOOH*(19) + SX(386) ⇔ CO*(14) + SX(400) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.7+12.0+13.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(131.933,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 127.8 to 131.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.53
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = 30.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(386), SX(400); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 127.8 to 131.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(386)=CO*(14)+SX(400) 3.628000e+20 0.000 31.533
1466. CH2O*(20) + SX(386) ⇔ X(1) + SX(516) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+15.2+16.4+17.0
SurfaceArrhenius(A=(6.1232e+18,'m^2/(mol*s)'), n=0, Ea=(69.3357,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 66.7 to 69.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.94
S298 (cal/mol*K) = -13.47
G298 (kcal/mol) = 19.95
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(386), SX(516); CH2O*(20), SX(516); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 66.7 to 69.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(386)=X(1)+SX(516) 6.123200e+22 0.000 16.572
1467. CH2O*(20) + SX(386) ⇔ X(1) + SX(517) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+15.7+17.1+17.7
SurfaceArrhenius(A=(6.468e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -10.19
S298 (cal/mol*K) = -20.40
G298 (kcal/mol) = -4.11
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(386), SX(517); CH2O*(20), SX(517); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(386)=X(1)+SX(517) 6.468000e+23 0.000 18.910
1468. CH2O*(20) + SX(386) ⇔ CO*(14) + SX(401) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -6.79
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = -2.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(386), SX(401); CH2O*(20), CO*(14); ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(386)=CO*(14)+SX(401) 3.628000e+20 0.000 9.685
1469. CH2O*(20) + SX(386) ⇔ CO*(14) + SX(402) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.39
S298 (cal/mol*K) = -22.81
G298 (kcal/mol) = -0.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(386), SX(402); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(386)=CO*(14)+SX(402) 3.628000e+20 0.000 9.685
1470. CH3O*(21) + SX(386) ⇔ X(1) + SX(532) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.2-3.5+3.4+6.8
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(396.031,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 392.0 to 396.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.70
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = 94.06
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(532); SX(386), SX(532); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 392.0 to 396.0 kJ/mol to match endothermicity of reaction. CH3O*(21)+SX(386)=X(1)+SX(532) 1.524000e+21 0.000 94.654
1471. CH3O2*(22) + SX(386) ⇔ X(1) + SX(533) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.0-4.4+2.8+6.4
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(413.252,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 406.4 to 413.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.13
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = 99.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(533); SX(386), SX(533); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 406.4 to 413.3 kJ/mol to match endothermicity of reaction. CH3O2*(22)+SX(386)=X(1)+SX(533) 1.524000e+21 0.000 98.770
1472. CO*(14) + SX(405) ⇔ COXX(63) + SX(386) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.14
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = -12.22
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), SX(386); SX(405), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(405)=COXX(63)+SX(386) 1.390000e+21 0.101 4.541
1473. SX(274) + SX(383) ⇔ COXX(63) + SX(386) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -113.71
S298 (cal/mol*K) = 0.83
G298 (kcal/mol) = -113.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(274), SX(386); SX(383), COXX(63); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW SX(274)+SX(383)=COXX(63)+SX(386) 1.814000e+20 0.000 9.685
1474. X(1) + SX(534) ⇔ COXX(63) + SX(386) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -29.55
S298 (cal/mol*K) = -2.96
G298 (kcal/mol) = -28.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(534), SX(386); SX(534), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(534)=COXX(63)+SX(386) 7.359755e+22 -0.106 6.489
1475. COXX(63) + SX(386) ⇔ X(1) + SX(535) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.6-5.7+1.9+5.7
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(437.982,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 432.2 to 438.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.31
S298 (cal/mol*K) = 17.44
G298 (kcal/mol) = 98.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(535); SX(386), SX(535); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 432.2 to 438.0 kJ/mol to match endothermicity of reaction. COXX(63)+SX(386)=X(1)+SX(535) 1.524000e+21 0.000 104.680
1476. CHOX2(64) + SX(386) ⇔ CO*(14) + SX(409) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.96
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = -9.37
! Template reaction: Surface_Abstraction ! Flux pairs: SX(386), CO*(14); CHOX2(64), SX(409); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(386)=CO*(14)+SX(409) 2.780000e+21 0.101 4.541
1477. SX(311) + SX(383) ⇔ CHOX2(64) + SX(386) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -68.43
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -68.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(311), SX(386); SX(383), CHOX2(64); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW SX(311)+SX(383)=CHOX2(64)+SX(386) 1.814000e+20 0.000 9.685
1478. X(1) + SX(536) ⇔ CHOX2(64) + SX(386) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.79
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = -8.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(536), SX(386); SX(536), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(536)=CHOX2(64)+SX(386) 7.359755e+22 -0.106 6.489
1479. CHOX2(64) + SX(386) ⇔ X(1) + SX(537) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.2-9.0-0.3+4.1
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(501.36,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 499.5 to 501.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 119.39
S298 (cal/mol*K) = 7.68
G298 (kcal/mol) = 117.10
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(537); SX(386), SX(537); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 499.5 to 501.4 kJ/mol to match endothermicity of reaction. CHOX2(64)+SX(386)=X(1)+SX(537) 1.524000e+21 0.000 119.828
1480. CH2OX2(55) + SX(386) ⇔ X(1) + SX(538) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+6.9+10.3+12.1
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(196.441,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 194.5 to 196.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.49
S298 (cal/mol*K) = 4.13
G298 (kcal/mol) = 45.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(538); SX(386), SX(538); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 194.5 to 196.4 kJ/mol to match endothermicity of reaction. CH2OX2(55)+SX(386)=X(1)+SX(538) 1.524000e+21 0.000 46.950
1481. CH2OX2(55) + SX(386) ⇔ X(1) + SX(539) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.3-4.0+3.0+6.6
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(406.331,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 404.3 to 406.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.63
S298 (cal/mol*K) = 11.97
G298 (kcal/mol) = 93.07
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(539); SX(386), SX(539); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 404.3 to 406.3 kJ/mol to match endothermicity of reaction. CH2OX2(55)+SX(386)=X(1)+SX(539) 1.524000e+21 0.000 97.116
1482. SX(350) + SX(386) ⇔ X(1) + SX(540) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.2+9.2+11.2
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(229.218,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 224.3 to 229.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.60
S298 (cal/mol*K) = -1.58
G298 (kcal/mol) = 54.07
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(386), SX(540); SX(350), SX(540); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 224.3 to 229.2 kJ/mol to match endothermicity of reaction. SX(350)+SX(386)=X(1)+SX(540) 1.524000e+21 0.000 54.785
1483. SX(350) + SX(386) ⇔ X(1) + SX(541) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+4.1+8.5+10.7
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(250.123,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 244.0 to 250.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.31
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = 58.75
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(350), SX(541); SX(386), SX(541); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 244.0 to 250.1 kJ/mol to match endothermicity of reaction. SX(350)+SX(386)=X(1)+SX(541) 1.524000e+21 0.000 59.781
1484. SX(350) + SX(386) ⇔ X(1) + SX(542) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.2-3.5+3.4+6.8
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(395.856,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 389.1 to 395.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.01
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = 94.01
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(350), SX(542); SX(386), SX(542); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 389.1 to 395.9 kJ/mol to match endothermicity of reaction. SX(350)+SX(386)=X(1)+SX(542) 1.524000e+21 0.000 94.612
1485. SX(56) + SX(386) ⇔ X(1) + SX(543) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.7-6.8+1.2+5.2
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(458.332,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 454.9 to 458.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.73
S298 (cal/mol*K) = 17.69
G298 (kcal/mol) = 103.46
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(543); SX(386), SX(543); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 454.9 to 458.3 kJ/mol to match endothermicity of reaction. SX(56)+SX(386)=X(1)+SX(543) 1.524000e+21 0.000 109.544
1486. SX(56) + SX(386) ⇔ X(1) + SX(544) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.9-17.4-5.8-0.1
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(661.353,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 658.4 to 661.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 157.36
S298 (cal/mol*K) = 20.99
G298 (kcal/mol) = 151.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(544); SX(386), SX(544); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 658.4 to 661.4 kJ/mol to match endothermicity of reaction. SX(56)+SX(386)=X(1)+SX(544) 1.524000e+21 0.000 158.067
1487. CH3OX(49) + SX(386) ⇔ X(1) + SX(545) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9+2.6+7.5+9.9
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(278.406,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 276.5 to 278.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.08
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = 66.17
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(545); SX(386), SX(545); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 276.5 to 278.4 kJ/mol to match endothermicity of reaction. CH3OX(49)+SX(386)=X(1)+SX(545) 1.524000e+21 0.000 66.541
1488. CO*(14) + SX(501) ⇔ SX(277) + SX(386) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.36
S298 (cal/mol*K) = 18.76
G298 (kcal/mol) = -22.95
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), SX(386); SX(501), SX(277); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(501)=SX(277)+SX(386) 1.390000e+21 0.101 4.541
1489. SX(383) + SX(468) ⇔ SX(277) + SX(386) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -114.04
S298 (cal/mol*K) = 15.40
G298 (kcal/mol) = -118.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(468), SX(386); SX(383), SX(277); ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [C=C;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW SX(383)+SX(468)=SX(277)+SX(386) 1.814000e+20 0.000 9.685
1490. X(1) + SX(546) ⇔ SX(277) + SX(386) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.74
S298 (cal/mol*K) = 15.49
G298 (kcal/mol) = -25.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(546), SX(386); SX(546), SX(277); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(546)=SX(277)+SX(386) 7.359755e+22 -0.106 6.489
1491. SX(277) + SX(386) ⇔ X(1) + SX(547) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.1-8.4+0.1+4.4
SurfaceArrhenius(A=(1.524e+17,'m^2/(mol*s)'), n=0, Ea=(490.62,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 481.2 to 490.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.00
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = 116.52
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(277), SX(547); SX(386), SX(547); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 481.2 to 490.6 kJ/mol to match endothermicity of reaction. SX(277)+SX(386)=X(1)+SX(547) 1.524000e+21 0.000 117.261
1492. SX(386) + SX(386) ⇔ X(1) + SX(548) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1+5.2+9.3+11.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(235.417,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_Beta Ea raised from 227.2 to 235.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.30
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 55.10
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(386), SX(548); SX(386), SX(548); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_Beta ! Ea raised from 227.2 to 235.4 kJ/mol to match endothermicity of reaction. SX(386)+SX(386)=X(1)+SX(548) 3.048000e+21 0.000 56.266